1. Admane N, Srivastava A, Jamal S, Kundu B and Grover A* (2020) Protective effects of a neurohypophyseal hormone analogue on prion aggregation, cellular internalization and toxicity. ACS Chemical Neuroscience 11(16):2422-2430

2. Kumari A, Sharma R, Somvanshi P* and Grover A* (2020) Assessing the role of osmolytes on the conformational harmony of islet amyloid polypeptide. International Journal of Biological Macromolecules 164:2569-2582

3. Kumari A, Sharma R, Shrivastava N, Somvanshi P and Grover A* (2020) Bleomycin modulates amyloid aggregation in ß-amyloid and hIAPP. RSC Advances 10, 25929-25946

4. Nagpal P, Jamal S, Singh H, Ali H, Tanweer S, Sharma R, Grover A* and Grover S* (2020) Long-range replica exchange molecular dynamics guided drug repurposing against neurohypo kinase PtkA of Mycobacterium tuberculosis. Scientific Reports 10(1):1-11

5. Jain R and Grover A* (2020) Maslinic acid exploits the MAPK pathway through different mechanisms in ER-positive and triple-negative breast cancer to induce mitochondrion-mediated, caspase-independent apoptosis. Apoptosis (Accepted) https://doi.org/10.1007/s10495-020-01636-y

6. Wahi D, Soni D and Grover A* (2020) Double-Edged Sword: The Anti-Cancer Effects of Emodin by Inhibiting the Redox-Protective Protein MTH1 and Augmenting ROS in NSCLC. Journal of Cancer (Accepted) doi:10.7150/jca.41160

7. Kumar N, Awasthi A, Kumari A, Sood D, Jain P, Singh T, Sharma N, Grover A and Chandra R* (2020) Antitussive noscapine and antiviral drug conjugates as arsenal against COVID-19: a comprehensive. Journal of Biomolecular Structure and Dynamics https://doi.org/10.1080/07391102.2020.1808072

8. Jamal S, Khubaib M, Gangwar R, Grover S, Grover A and Hasnain SE* (2020) Artificial Intelligence and Machine learning based prediction of resistant and susceptible mutations in Mycobacterium tuberculosis. Scientific Reports 10(1):1-16

9. Singh A, Das M and Grover A* (2020) Molecular mechanism of Acetoacetyl-CoA enhanced kinetics for increased bioplastic production from Cupriavidus necator 428. Journal of Biomolecular Structure and Dynamics 38(3):827-840

10. Kumari A, Somvanshi P* & Grover A* (2020) Ameliorating Amyloid Aggregation through Osmolytes as a Probable Therapeutic Molecule against Alzheimers' Disease and Type 2 Diabetes. RSC Advances 10:12166-12182

11. Singh A, Das M and Grover A* (2020) Molecular mechanism of Acetoacetyl-CoA enhanced kinetics for increased bioplastic production from Cupriavidus necator 428. Journal of Biomolecular Structure and Dynamics 38(3):827-840

2019

Pandey B, Grover S, Kaur J and Grover A* (2019) Analysis of mutations leading to para-aminosalicylic acid resistance in Mycobacterium tuberculosis. Scientific Reports 9:13617

Rajput R, Balasubramani GL, Srivastava A, Wahi D, Shrivastava N, Kundu B* and Grover A* (2019) Specific Keratinase Derived Designer Peptides Potently Inhibit Aß Aggregation Resulting in Reduced Neuronal Toxicity and Apoptosis. Biochemical Journal 476 (12): 1817–1841

Vyas N, Pandey B, Ojha A and Grover A* (2019) Revisiting mechanistic studies on dinitrogen reduction to ammonia by an iron dinitrogen complex as nitrogenase mimic. International Journal of Quantum Chemistry 119 (24), e26025

Jamal S, Ali W, Nagpal P, Grover S* and Grover A* (2019) Computational models for the prediction of adverse cardiovascular drug reactions. Journal of Translational Medicine 17, 171(2019)

Jamal S, Grover A* and Grover S* (2019) Machine learning from molecular dynamics trajectories to predict caspase-8 inhibitors against Alzheimer’s disease. Frontiers in Pharmacology https://doi.org/10.3389/fphar.2019.00780

Goyal S, Jamal S, Shanker A and Grover A* (2019) Structural basis for drug resistance mechanisms against anaplastic lymphoma kinase. Journal of Cellular Biochemistry 120(1):768-777

Singh A, Somvanshi P* and Grover A* (2019) Drug repurposing against arabinosyl transferase (EmbC) of Mycobacterium tuberculosis: essential dynamics and free energy minima based binding mechanics analysis. Gene 693:114-126

Rabha A, Singh A, Grover S, Kumari A, Pandey B and Grover A* (2019) Structural basis for Isoniazid resistance in KatG double mutants of Mycobacterium tuberculosis. Microbial Pathogenesis 129:152-160

Soni D and Grover A* (2019) “Picrosides” from Picrorhiza kurroa as Potential Anti-carcinogenic Agents. Biomedicine & Pharmacotherapy 109(2019):1680-87

Kaur G, Pandey B, Kumar A, Garewal N, Grover A and Kaur J* (2019) Drug targeted virtual screening and molecular dynamics of LipU protein of Mycobacterium tuberculosis and Mycobacterium leprae. Journal of Biomolecular Structure and Dynamics 37(5): 1254-1269

2018

Das M and Grover A* (2018) Fermentation optimization and mathematical modeling of glycerol-based microbial poly(3-hydroxybutyrate) production. Process Biochemistry 71(2018):1-11

Singh A, Somvanshi P* and Grover A* (2018) Pyrazinamide drug resistance in RpsA mutant (Δ438A) of Mycobacterium tuberculosis: Dynamics of essential motions and free energy landscape analysis. Journal of Cellular Biochemistry (In Press) DOI: 10.1002/jcb.28013

Kumari A, Rajput R, Shrivastava N, Somvanshi P and Grover A* (2018) Synergistic approaches unraveling regulation and aggregation of intrinsically disordered β-amyloids implicated in Alzheimer's disease. International Journal of Biochemistry and Cell Biology 99:19-27

Pandey B, Grover S, Goyal S, Kumari A, Singh A, Jamal A, Kaur J and Grover A* (2018) Alanine mutation of the catalytic sites of Pantothenate Synthetase causes distinct conformational changes in the ATP binding region. Scientific Reports 8:903

Verma S, Singh A, Kumari A, Pandey B, Goyal S, Jamal S and Grover A* (2018) Insight into the inhibitor discrimination by FLT3 F691L. Chemical Biology and Drug Design 91(5):1056-1064

Kaur G, Pandey B, Kumar A, Garewal N, Grover A and Kaur J* (2018) Drug targeted virtual screening and molecular dynamics of LipU protein of Mycobacterium tuberculosis and Mycobacterium leprae. Journal of Biomolecular Structure and Dynamics 30:1-16

Pandey B, Grover A and Sharma P* (2018) Dynamics of Dof domain-DNA interaction in wheat: Insights from atomistic simulations and free energy landscape. Journal of Cellular Biochemistry 119(11): 8818-8829

Singh A, Singh A, Grover S, Pandey B, Kumari A and Grover A* (2018) Wild-type Catalase Peroxidase vs G279D mutant type: molecular basis of Isoniazid drug resistance in Mycobacterium tuberculosis. Gene (2018): 226-234

Pandey B, Grover A and Sharma P* (2018) Molecular dynamics simulations revealed structural differences among WRKY domain-DNA interaction in Barley (Hordeum vulgare). BMC Genomics 19(1):132

Kumar N, Singh A, Grover S, Kumari A, Dhar PK, Chandra R, Grover A* (2018) HHV-5 epitope: a potential vaccine candidate with high antigenicity and large coverage. Journal of Biomolecular Structure and Dynamics 1-37

Bhargava P, Grover A, Nigam N, Doi M, Ishida Y, Kakuta H, Kaul SC, Terao K* and Wadhwa R* (2018) Anticancer activity in the supercritical extract of Brazillian green propolis and its active component, Artepillin C: Bioinformatics and experimental evidences to mechanism of action. International Journal of Oncology 52(3):925-932

Verma S, Goyal S, Kumari A, Singh A, Jamal S and Grover A* (2018) Structural investigations on mechanism of lapatinib resistance caused by HER-2 mutants. Plos One 13(2): e0190942

2017

Jamal S, Goyal S, Shanker A and Grover A* (2017) Predicting neurological Adverse Drug Reactions based on biological, chemical and phenotypic properties of drugs using machine learning models. Scientific Reports 7(1):872

Jamal S, Kumari A, Singh A, Goyal S and Grover A* (2017) Conformational ensembles of α-synuclein derived peptide with different osmolytes from temperature replica exchange sampling. Frontiers in Neuroscience 11:684

Pandey B, Grover S, Goyal S, Jamal S, Singh A, Kaur J and Grover A* (2017) Novel missense mutations in gidB gene associated with streptomycin resistance in Mycobacterium tuberculosis: insights from molecular dynamics. Journal of Biomolecular Structure and Dynamics 37(1):20-35

Aggarwal M, Singh A, Grover S, Pandey B, Kumari A and Grover A* (2018) Role of pncA gene mutations W68R and W68G in Pyrazinamide resistance. Journal of Cellular Biochemistry 119(3):2567-2578

Goswami D, Goyal S, Jamal S, Jain R, Wahi D and Grover A* (2017) GQSAR modeling and combinatorial library generation of 4-phenylquinazoline-2-carboxamide derivatives as antiproliferative agents in human Glioblastoma tumors. Computational Biology and Chemistry 69:147-152

Singh A, Grover S, Sinha S, Das A, Somvanshi P* and Grover A* (2017) Mechanistic principles behind molecular mechanism of Rifampicin resistance in mutant RNA polymerase beta subunit of Mycobacterium tuberculosis. Journal of Cellular Biochemistry 118(12):4594-4606

Goyal S, Jamal S, Shanker A and Grover A* (2017) Structural basis for drug resistance mechanisms against EGFR. Current Topics in Medicinal Chemistry 17, 1-13

Verma S, Singh A, Kumari A, Goyal S, Jamal S, Sinha S and Grover A* (2017) Dissecting the role of mutations in chymase inhibition: Free energy and decomposition analysis. Gene 609(2017): 68-79

Pandey B, Grover S, Tyagi C, Goyal S, Jamal S, Singh A, Kaur J and Grover A* (2017) Double mutants in DNA gyrase lead to ofloxacin resistance in Mycobacterium tuberculosis. Journal of Cellular Biochemistry 118(9):2950-2957

Verma S, Singh A, Kumari A, Tyagi C, Goyal S, Jamal S and Grover A* (2017) Natural polyphenolic inhibitors against the antiapoptotic BCL-2. Journal of Receptors and Signal Transduction 37(4):391-400.

Sinha S, Verma S, Singh A, Somvanshi P* and Grover A* (2017) Simulation based investigation of deleterious nsSNP’s in ATXN2 gene and its structural consequence towards Spinocerebellar Ataxia. Journal of Cellular Biochemistry (In Press) doi: 10.1002/jcb.26209

Jamal S, Goyal S, Shanker A and Grover A* (2017) Machine learning and molecular dynamics based insights into mode of actions of insulin degrading enzyme modulators. Combinatorial Chemistry & High Throughput Screening 20(4):279-291

Pandey B, Grover S, Tyagi C, Goyal S, Jamal S, Singh A, Kaur J and Grover A* (2017) Dynamics of fluoroquinolones induced resistance in DNA gyrase of Mycobacterium tuberculosis. Journal of Biomolecular Structure and Dynamics 27:1-14.

Sinha S, Goyal S, Somvanshi P* and Grover A* (2017) Mechanistic insights into the binding of class IIa HDAC inhibitors towards spinocerebellar ataxia type-2: A 3D-QSAR and Pharmacophore modelling approach. Frontiers in Neuroscience 10:606

2016

12. Jamal S, Goyal S, Shankar A and Grover A* (2016) Computational screening and exploration of disease-associated genes in Alzheimer's disease. Journal of Cellular Biochemistry 118(6):1471-1479

13. Jamal S, Goyal S, Shanker A and Grover A* (2016) Integrating network, sequence and functional features using machine learning approaches towards identification of novel Alzheimer genes. BMC Genomics 17:807

14. Alam R, Wahi D, Singh R, Sinha D, Tandon V, Grover A* and Rahisuddin* (2016) Design, synthesis, cytotoxicity, HuTopoIIa inhibitory activity and molecular docking studies of pyrazole derivatives as potential anticancer agents. Bioorganic Chemistry 69 (2016) 77–90

15. Joshi K, Goyal S, Grover S, Jamal S, Singh A, Dhar P and Grover A* (2016) Novel group-based QSAR and combinatorial design of CK-1δ inhibitors as neuroprotective agents. BMC Bioinformatics 17(S19):515

16. Aggarwal S, Somani VK, Gupta V, Dhanjal JK, Singh S, Grover A and Bhatnagar R (2016) Functional characterization of PhoPR two component system and its implication in regulating phosphate homeostasis in Bacillus anthracis. BBA - General Subjects 1861(1 Pt A):2956-2970. doi: 10.1016/j.bbagen.2016.09.022

17. Dholakia D, Goyal S, Jamal S, Singh A and Grover A* (2016) Molecular modeling and lead design of substituted zanamivir derivatives as potent anti-influenza drugs. BMC Bioinformatics 17(S9):512

18. Pandey RK, Prajapati P, Goyal S, Grover A* and Prajapati VK (2016) Molecular modeling and virtual screening approach to discover potential antileishmanial inhibitors against ornithine decarboxylase. Combinatorial Chemistry & High Throughput Screening 19(10):813-823

19. Verma S, Goyal S, Jamal S, Singh A and Grover A* (2016) Hsp90: Friends, Clients and Natural Foes. Biochimie 127 (2016) 227-240

20. Pandey B, Grover S, Tyagi C, Goyal S, Jamal S, Singh S, Kaur J and Grover A* (2016) Molecular principles behind pyrazinamide resistance due to mutations in panD gene in Mycobacterium tuberculosis. Gene 581(2016):31-42

21. Wadhwa R, Nigam N, Bhargava P, Dhanjal JK, Goyal S, Grover A, Sundar D, Ishida Y, Terao K, Kaul SC (2016) Molecular Characterization and Enhancement of Anticancer Activity of Caffeic Acid Phenethyl Ester by γ Cyclodextrin. Journal of Cancer 7(13):1755-1771

22. Verma S, Goyal S, Tyagi C, Jamal S, Singh S and Grover A* (2016) BIM (BCL-2 interacting mediator of cell death) SAHB (stabilized α helix of BCL2) not always convinces BAX (BCL-2-associated X protein) for apoptosis. Journal of Molecular Graphics and Modelling 67:94-101

23. Verma S, Tyagi C, Goyal S, Pandey B, Jamal S, Singh A and Grover A* (2016) Mutations induce closed conformation in folliculin C Terminal: Possible cause of loss of guanine nucleotide exchange factor activity and Birt-Hogg-Dube syndrome. Journal of Biomolecular Structure and Dynamics 1-6 PMID: 27484154

24. Grover S, Gupta P, Kahlon PS, Goyal S, Grover A, Dalal K, Sabeeha, Ehtesham NZ and Hasnain SE (2016) Analyses of methyltransferases across the pathogenicity spectrum of different Mycobacterial species point to an extremophile connection. Molecular Biosystems 12(5):1615-25

25. Verma S, Grover S, Tyagi C, Goyal S, Jamal S, Singh S and Grover A* (2016) Hydrophobic interactions are a key to MDM2 inhibition by polyphenols as revealed by molecular dynamics simulations and MM/PBSA free energy calculations. Plos One 11(2):e0149014.

26. Tiwari K, Jamal S, Grover S, Goyal S, Singh A and Grover A* (2016) Cheminformatics based machine learning approaches for assessing glycolytic pathway antagonists of Mycobacterium tuberculosis. Combinatorial Chemistry & High Throughput Screening 19(8):667-675

27. Nagpal N, Goyal S, Dhanjal JK, Ye L, Kaul SC, Wadhwa R, Chaturvedi R and Grover A* (2016) Molecular dynamics based identification of novel natural mortalin-p53 abrogators as anticancer agents. Journal of Receptors and Signal Transduction 5:1-9

28. Singh PK, Joseph J, Goyal S, Grover A and Shukla P* (2016) Functional analysis of the catalytic model of microbial inulinases using docking and molecular dynamics simulation. Journal of Molecular Modeling (2016) 22:69

2015

29. Tyagi C, Bathke J, Goyal S, Fischer M, Dahse HM, Chacko S, Becker K, Grover A* (2015) Targeting the intersubunit cavity of Plasmodium falciparum glutathione reductase by a novel natural inhibitor: Computational and experimental evidence. International Journal of Biochemistry and Cell Biology 61:72-80

30. Nagpal N, Goyal S, Wahi D, Jain R, Jamal S, Singh A, Rana P and Grover A* (2015) Molecular principles behind Boceprevir resistance due to mutations in hepatitis C NS3/4A protease. Gene 570(1):115-121

31. Jamal S, Goyal S, Shanker A, Grover A* (2015) Checking the STEP-associated Trafficking and Internalization of Glutamate Receptors for Reduced Cognitive Deficits: A Machine Learning Approach-based Cheminformatics Study and its Application for Drug Repurposing. Plos One 10(6):e0129370

32. Gupta A, Jain R, Wahi D, Goyal S, Jamal S and Grover A* (2015) Abrogation of AuroraA-TPX2 by novel natural inhibitors: Molecular dynamics based mechanistic analysis. Journal of Receptors and Signal Transduction 35(6):626-33

33. Sinha S, Tyagi C, Goyal S, Jamal S, Somvanshi P* and Grover A* (2015) Fragment based G-QSAR and molecular dynamics based mechanistic simulations into hydroxamic-based HDAC inhibitors against spinocerebellar ataxia. Journal of Biomolecular Structure and Dynamics 29:1-39

34. Maindola P, Jamal S and Grover A* (2015) Cheminformatics based machine learning models for AMA1-RON2 abrogators for inhibiting Plasmodium falciparum erythrocyte invasion. Molecular Informatics 34(10):655-664

35. Patel K, Tyagi C, Goyal S, Jamal S, Wahi D, Jain R, Bharadvaja N and Grover A* (2015) Identification of Chebulinic acid as potent natural inhibitor of M. tuberculosis DNA gyrase and molecular insights into its binding mode of action. Computational Biology and Chemistry 59:37-47

36. Dhanjal JK, Sreenidhi AK, Bafna K, Katiyar SP, Goyal S, Grover A and Sundar D (2015) Computational structure-based de novo design of hypothetical inhibitors against the anti- inflammatory target COX-2. Plos One 10(8):e0134691

37. Pandey B, Sharma P, Tyagi C, Goyal S, Grover A and Sharma I (2015) Structural modeling and molecular simulation analysis of HvAP2/EREBP from barley. Journal of Biomolecular Structure and Dynamics 19:1-17

38. Wahi D, Jamal S, Goyal S, Singh S, Jain R, Rana P and Grover A* (2015) Cheminformatics models based on machine learning approaches for design of USP1/UAF1 abrogators as anticancer agents. Systems and Synthetic Biology DOI 10.1007/s11693-015-9162-1

39. Vats C, Gupta A, Dhanjal JK, Goyal S, Bharadvaja N and Grover A* (2015) Mechanistic analysis elucidating the relationship between Lys96 mutation in Mycobacterium tuberculosis pyrazinamidase enzyme and pyrazinamide susceptibility. BMC Genomics 16(S2):S14.

40. Gupta A, Jamal S, Goyal S, Jain R, Wahi D and Grover A* (2015) Structural studies on molecular mechanisms of Nelfinavir resistance caused by non-active site mutation V77I in HIV-1 protease. BMC Bioinformatics (Accepted).

41. Singh A, Goyal S, Jamal S, Subramani B, Das M, Admane N and Grover A* (2015) Computational identification of novel piperidine derivatives as potential HDM2 inhibitors designed by fragment-based QSAR, molecular docking and molecular dynamics simulations. Structural Chemistry (Accepted)

42. Dhanjal JK, Sharma S, Grover A and Das A* (2015) Use of ligand based pharmacophore modeling and docking approach to find novel acetylcholinesterase inhibitors for treating Alzheimer's. Biomedicine and Pharmacotherapy 71:146-152

43. Goyal S, Jamal S, Shanker A and Grover A* (2015) Structural investigations of T854A mutation in EGFR and identification of novel inhibitors using structure activity relationships. BMC Genomics 16(S5):S8

44. Raj N, Helen A, Manoj N, Harish G, Thomas V, Singh S, Sehrawat S, Seth S, Nair AS, Grover A and Dhar PK* (2015) In silico study of peptide inhibitors against BACE 1 Systems and Synthetic Biology DOI 10.1007/s11693-015-9169-7

45. Jain R, Jamal S, Goyal S, Wahi D, Singh A and Grover A* (2015) Resisting the resistance in cancer: Cheminformatics studies on short-path base excision repair pathway antagonists using supervised learning approaches. Combinatorial Chemistry & High Throughput Screening 18(9):881-91

46. Grover A* (2015) Withanolides: Strategies for enhanced production and mechanistic insights into their mode of action. Proc Indian Natn Sci Acad 81(3):595-603

47. Nigam N, Grover A, Goyal S, Katiyar SP, Bhargava P, Wang PC, Sundar D, Kaul SC* and Wadhwa R* (2015) Targeting of mortalin by Embelin causes activation of tumor suppressor p53 and deactivation of metastatic signaling in human breast cancer cells. Plos One 10(9):e0138192

48. Thomas V, Raj N, Varughese D, Kumar N, Sehrawat S, Grover A, Singh S, Dhar PK and Nair AS (2015) Predicting stable functional peptides from the intergenic space of E. coli. Systems and Synthetic Biology DOI: 10.1007/s11693-015-9172-z

2014

49. Dhanjal JK, Grover S, Sharma S, Singh AK and Grover A* (2014). Structural insights into mode of actions of novel natural Mycobacterium protein tyrosine phosphatase B inhibitors. BMC Genomics 15(S1):S3

50. Tyagi C, Gupta A, Goyal G, Dhanjal JK and Grover A* (2014) Fragment based group QSAR and molecular dynamics mechanistic studies on arylthioindole derivatives targeting the a-ß interfacial site of human tubulin. BMC Genomics (Accepted)

51. Vats C, Dhanjal JK, Goyal S, Bharadvaja N and Grover A* (2014) Computational design of novel flavonoid analogues as potential AChE inhibitors: analysis using group-based QSAR, molecular docking and molecular dynamics simulations. Structural Chemistry doi: 10.1007/s11224-014-0494-3

52. Goyal S, Dhanjal JK, Tyagi C, Goyal M and Grover A* (2014) Novel fragment-based QSAR modelling and combinatorial design of pyrazole derived CRK3 inhibitors as potent anti-leishmanials. Chemical Biology and Drug Design 84(1):54-62

53. Goyal S, Grover S, Dhanjal JK, Goyal M, Tyagi C, Chacko S and Grover A* (2014) Mechanistic insights into mode of actions of novel oligopeptidase B inhibitors for combating leishmaniasis. Journal of Molecular Modeling 20(3):2099

54. Soni S, Tyagi C, Grover A* and Goswami A* (2014) Molecular modeling and molecular dynamics simulations based structural analysis of the SG2NA protein variants. BMC Research Notes 7:446

55. Goyal M, Dhanjal JK, Goyal S, Tyagi C, Hamid R and Grover A* (2014) Development of dual inhibitors against Alzheimer's disease using fragment-based QSAR and molecular docking. Biomed Research International Article ID 979606

56. Grover S, Dhanjal JK, Goyal S, Grover A and Sundar D (2014) Computational identification of novel natural inhibitors of glucagon receptor for checking type II diabetes mellitus. BMC Bioinformatics 15(S16):S3

57. Dhanjal JK, Grover S, Paruthi P, Sharma S and Grover A* (2014) Mechanistic insights into mode of action of a potent natural antagonist of orexin receptor-1 by means of high throughput screening and molecular dynamics simulations. Combinatorial Chemistry & High Throughput Screening 17(2):124-31

58. Dhanjal JK, Nigam N, Sharma S, Chaudhary A, Kaul SC, Grover A*, Wadhwa R* (2014) Embelin inhibits TNF-alpha converting enzyme and cancer cell metastasis: molecular dynamics and experimental evidence. BMC Cancer 14:775

59. Patel K, Tyagi C, Goyal S, Dhanjal JK, Bharadvaja N, Grover A* (2014) Curcumin-based IKKß inhibiting anticancer lead design using novel fragment based group QSAR modeling. Medicinal Chemistry Research 24(5):2022-2032

2013

60. Dhanjal JK, Goyal S, Sharma S, Hamid R and Grover A*. (2013) Mechanistic insights into mode of action of potent natural antagonists of BACE-1 for checking Alzheimer's plaque pathology. Biochemical and Biophysical Research Communications 443(3):1054-9

61. Goyal M, Grover S, Dhanjal JK, Goyal S, Tyagi C and Grover A* (2013) Molecular modeling studies on flavonoid derivatives as dual site inhibitors of human acetyl cholinesterase using 3D-QSAR, pharmacophore and high throughput screening approaches. Medicinal Chemistry Research 23(4):2122-2132

62. Goyal M, Grover S, Dhanjal JK, Goyal S, Tyagi S, Chacko S and Abhinav Grover* (2013) Novel natural structure corrector of ApoE4 for checking Alzheimer's disease. Benefits from high throughput screening and molecular dynamics simulations. Biomed Research International, Article ID 620793 doi:10.1155/2013/620793

63. Tyagi C, Grover S, Dhanjal JK, Goyal S, Goyal M and Grover A* (2013) Mechanistic insights into mode of action of novel natural cathepsin L inhibitors. BMC Genomics 14(S8):S10

64. Saxena N, Katiyar SP, Liu Y, Grover A et al. (2013) Molecular interactions of Bcl-2 and Bcl-xL with mortalin: identification and functional characterization. Bioscience reports 33(5):797-806

65. Grover A et al. (2013) Enhanced withanolide production by overexpression of squalene synthase in Withania somnifera. Journal of Bioscience and Bioengineering 115(6):680-705

66. Dhiman H, Dhanjal JK, Sharma S, Chacko S and Grover A* (2013) Resisting resistant Mycobacterium tuberculosis naturally: Mechanistic insights into the inhibition of the parasite's sole signal peptidase Leader peptidase B. Biochemical and Biophysical Research Communications 433(4):552-7

2012

67. Grover A et al. (2012) Activation suppression of Aurora A/TPX2 association: A novel anticancer mechanism using herbal drug withanone. Plos One 7(1) e30890

68. Grover A et al. (2012) Withanone binds to mortalin and abrogates p-53 complex: computational and experimental evidence. International Journal of Biochemistry and Cell Biology 44:496-504

69. Grover A et al. (2012) Computational evidence to inhibition of human acetyl cholinesterase by withanolide A for Alzheimer treatment. Journal of Biomolecular Structure and Dynamics 29(4):651-662

70. Grover A et al. (2012) Epitopic analysis of potential vaccine candidate in Leishmania infantum for development of human vaccine. Letters in Drug Design and Discovery 9:698-705

71. Grover A et al. (2012) A leishmaniasis study: Structure-based screening and molecular dynamics mechanistic analysis for discovering potent inhibitors of spermidine synthase. BBA: Proteins and Proteomics 1824(12):1476-1483

72. Grover A et al. (2012) Mechanistic insights into the dual inhibition strategy for checking leishmaniasis. Journal of Biomolecular Structure and Dynamics 30(4) 439-452

73. Grover A et al. (2012) Blocking Protein kinase C signaling pathway: mechanistic insights into the anti-leishmanial activity of prospective herbal drugs from Withania somnifera. BMC Genomics 13(S7):S20

74. Sarkar A, Kumar S, Grover A et al. (2012) Protein aggregation and neurodegenerative diseases: Insights from computational analyses. Current Bioinformatics 7(1):87-95

2011

75. Grover A et al. (2011) Non-nucleosidic inhibition of Herpes simplex virus DNA polymerase: Mechanistic insights into the anti-herpetic mode of action of herbal drug withaferin-A. BMC Bioinformatics 12(S13):S22

76. Grover A et al. (2011) Production of monoterpenoids and aroma compounds from cell suspension cultures of Camellia sinensis. Plant Cell Tissue and Organ Culture 108:323-331

77. Grover A et al. (2011) Hsp90/Cdc37 Chaperone/co-chaperone complex, a novel junction anticancer target elucidated by the mode of action of herbal drug Withaferin A. BMC Bioinformatics 12(S1):S30

78. Grover A et al. (2011) Blocking the chaperone kinome pathway: Mechanistic insights into a novel dual inhibition strategy for supra-additive suppression of malignant tumors. Biochem Biophys Res Comm 404(1):498-503

2010 and before

79. Grover A et al. (2010) Re-programming DNA-binding specificity in zinc finger proteins for targeting unique address in a genome. Systems and Synthetic Biology 4(4):323-329

80. Sharma A, Punetha A, Grover A et al. (2010) Insights into the key enzymes of secondary metabolite biosynthesis in Camellia sinensis. J Bioinf Seq Anal 2(5):53-68.

81. Grover A, Grover A et al. (2010), Identification of Ralstonia solanacearum Yabuchi et al. using conserved genomic regions. IJBMBR 2(1):23-30

82. Grover A et al. (2010) Inhibition of the NEMO/IKKß association complex formation, a novel mechanism associated with the NF-?B activation suppression by Withania somnifera's key metabolite withaferin A. BMC Genomics 11(S4):S25

83. Grover A et al. (2010) Probing the anticancer mechanism of prospective herbal drug Withaferin A on mammals: a case study on human and bovine proteasomes. BMC Genomics 11(S4):S15

84. Grover A et al. (2005) Predicting alternate structure attainment and amyloidogenesis: A nonlinear signal analysis approach. Biochem Biophy Res Comm 338(3):1410-6
    

Book

1. Drug Design: Principles and Application, Grover, A.* (Ed.), Springer International Publishing (ISBN: ISBN 978-981-10-5186-9) (in press)

Peer-reviewed Book Chapters :

1. Jamal S, Goyal S, Grover A and Shanker A* (2018) Machine Learning: What, Why, and How?. In: Shanker A. (eds) Bioinformatics: Sequences, Structures, Phylogeny. Springer, Singapore. pp. 359-374. ISBN 978-981-13-1562-6

2. Goyal S, Jamal S, Grover A and Shanker A* (2018) Drug Discovery: An In Silico Approach. In: Shanker A. (eds) Bioinformatics: Sequences, Structures, Phylogeny. Springer, Singapore. pp. 307-328. ISBN 978-981-13-1562-6

3. Soni D, Rana P, Goyal S, Singh A, Jamal S and Grover A* (2017). Plant tissue culture based strategies for production of withanolides. In: Science of Ashwagandha: Preventive and Therapeutic Potentials, Kaul, S. and Wadhwa, R. (Eds.), Springer International Publishing (eBook ISBN: 978-3-319-59192-6) (Hardcover ISBN: 978-3-319-59191-9) (in press)

4. Goyal S and Grover A* (2017). Modern approaches in Cancer pharmacology. In: Drug Design: Principles and Application, Grover, A.* (Ed.), Springer International Publishing (ISBN: ISBN 978-981-10-5186-9) (in press)

5. Jamal S and Grover A* (2017). Cheminformatics approaches in modern drug discovery. In: Drug Design: Principles and Application, Grover, A.* (Ed.), Springer International Publishing (ISBN: ISBN 978-981-10-5186-9) (in press)

6. Grover A, Shandilya A, Agrawal V, Bisaria VS and Sundar D (2011) Computational insights in to the binding mechanisms of herbal anticancer drugs. In: Bioinformatics – Genome Bioinformatics and Computational Biology, Tuteja, R. (Ed.)., Nova Science Publishers Inc., Hauppauge, NY, USA. ISBN: 978-1-62100-913-9 (In Press)

7. Sarkar A, Kumar S, Punetha A, Grover A and Sundar D* (2010) Analysis and prediction of DNA-recognition by zinc finger proteins: applications in genome modification. In: Biomedical Engineering and Information Systems: Technologies, Tools and applications, Shukla, A. and Tiwari, R. (Eds.) , pp. 303-317, IGI Global, Hershey, PA, USA

Details of participation in conferences/symposiums/invited talks

1. International Conference on Environmental Mutagenesis, Carcinogenesis and Health
   Invited Talk
   Feb 2016, Amritsar

2. BRICS and EAEU International Youth Forum 2015
   Oct 2015, Moscow

3. BRICS Youth Summit 2015: Represented India under Scientific Cooperation Theme
   July 2015, International Media Centre, Kazan

4. National Workshop cum Training Program on Drug Design and Discovery
   Mar 2015, Institute of Life Sciences, Bhubaneswar

5. Indian Science Congress
   Jan 2015, Mumbai University, Mumbai

6. BioAsia 2015
   Feb 2015, HICC, Hyderabad

7. Biotikos 2015 - Current Techniques and Development in Bioinformatics
   Jan 2015, TERI University, New Delhi

8. Workshop on flow cytometry and its applications
   Aug 2014, NIOP, New Delhi, India

9. International Conference on Bioinformatics 2014
   July 2014, Sydney, Australia

10. Conference on Managing Genotoxic Impurities: Experience, exchange and solutions
    June 2014, Holiday Inn, Pune

11. HPC User Workshop
    May 2014, Inter University Accelerator Centre, New Delhi

12. Traning Program in Bioinformatics
    Feb 2014, DBEB, IIT Delhi

13. Asian Congress on Biotechnology (ACB 2013)
    Dec 2013, Indian Habitat Centre, New Delhi

14. Indo-US Symposium on Botanical Drug Development
    Dec 2013, Medanta, New Delhi

15. 85th ICAR Foundation Day and Award Ceremony
    July 2013, NASC, New Delhi

16. National workshop on Drug Design and Discovery
    Feb 2013, Institute of Life Sciences, Bhubaneswar

17. Asian Young Researcher Conference on Bioinformatics (AYRCOB) 2012
    Dec 2012, Shenzhen, China

18. International Conference on Bioinformatics (InCoB) 2011
    Dec 2011, Kuala Lumpur, Malaysia

19. 80th Annual meeting of SBC
    Oct 2011, CIMAP, Lucknow

20. International Scientific Instrument Technology Workshop 2011
    Oct 2011, Instrument Training Research Centre, Hsinchu, Taiwan

21. PepCon 2011 (Protein and Peptide Conference - Young Scientist talk)
    Mar 2011, Beijing, China

22. Keystone Symposia (Cancer control by tumor suppressors)
    Feb 2011, Santa fe, New Mexico, US

23. APBC 2011 (Asia Pacific Bioinformatics Conference)
    Jan 2011, Incheon, Korea

24. Indo-Japan bilateral meet
    IIT Delhi, New Delhi, India

25. Indo-Swiss Joint Bioinformatics symposium
    IIT Delhi, New Delhi, India

26. InCoB'10 (International Conference on Bioinformatics)
    Waseda University, Tokyo, Japan

27. AROMED 2010
    CIMAP, Lucknow, India

28. ETBT 2010
    BHU, Varanasi, India

29. International Scientific Instrument Technology Workshop 2009
    Oct 2009, Instrument Training Research Centre, Hsinchu, Taiwan

Details of Professional Training and Research Experience :

• International Scientific Instrument Technology Workshop (ISITW)
  Instrument Training Research Centre, Hsinchu, Taiwan (October 2011)
  
  Featured the application of instrument technology in Nano, Bio and Green technology. Over twenty sessions of lectures conducted by professionals worldwide were presented in the two-week program along with hands-on sessions.
• International Scientific Instrument Technology Workshop (ISITW)
  Instrument Training Research Centre, Hsinchu, Taiwan (October 2009)
  
  Provided a precious opportunity for researchers in Nanobiology and Biosensors to absorb and exchange the latest research progress of the field
• Bio-pharmaceutical investigations on novel drug delivery systems for oral administration of drugs
  Ian Wark research Institute, Adelaide, Australia (May 2007 - July 2007)
  
  Project involved physico-chemical characterization of nanoparticle coated emulsions for improved drug delivery followed by in vivo studies to study bioavailability of novel formulations.
  Achievements: Sound knowledge about pharma sector and drug delivery mechanisms; Exposure to industry.