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  1. Amir, M.; Khan, P.; Queen, A.; Dohare, R.; Alajmi, M.F.; Hussain, A.; Islam, A.; Ahmad, F.; Hassan, I. Structural Features of Nucleoprotein CST/Shelterin Complex Involved in the Telomere Maintenance and Its Association with Disease Mutations. Cells 2020, 9, 359.

  2. Shahbaaz, M., Potemkin, V., Bisetty, K., Hassan, M. I., & Hussien, M. A. (2020). Classification and functional analyses of putative virulence factors of Mycobacterium tuberculosis: A combined sequence and structure-based study. Computational Biology and Chemistry, 107270.

  3. Amir M, Mohammad T, Dohare R, Islam A, Ahmad F and Hassan MI (2020) Structure, function and therapeutic implications of OB-fold proteins: A lesson from past to present. Briefings in Functional Genomics, elaa008.

  4. Mohammad T, Siddiqui S, Shamsi A, Alajmi MF, Hussain A, Islam A, Ahmad F, Hassan MI. (2020) Virtual Screening Approach to Identify High-Affinity Inhibitors of Serum and Glucocorticoid-Regulated Kinase 1 among Bioactive Natural Products: Combined Molecular Docking and Simulation Studies.  Molecules 25(4).

  5. Naqvi AAT, Jairajpuri DS, Hussain A, Hasan GM, Alajmi MF, Hassan MI (2020) Impact of glioblastoma multiforme associated mutations on the structure and function of MAP/Microtubule affinity regulating kinase 4. Journal of Biomolecular Structure and Dynamics 6:1-18.

  6. Jairajpuri D, Mohammad T, Adhikari K, Gupta P, Hasan GM, Alajmi MF, Rehman MT, Hussain A, and Hassan, MI (2020) Identification of Sphingosine kinase-1 inhibitors from bioactive natural products targeting cancer therapy. ACS Omega (In press).

  7. Mohammad T, Arif K, Alajmi MF, Hussain A, Islam A, Rehman MT, Hassan I.  (2020) Identification of high-affinity inhibitors of pyruvate dehydrogenase kinase-3: towards therapeutic management of cancer. Journal of Biomolecular Structure and Dynamics 14:1-9.

  8. Turab Naqvi AA, Hasan GM, Hassan MI. (2020) Targeting tau hyperphosphorylation via kinase inhibition- Strategy to address Alzheimer’s disease. Current Topics in Medicinal Chemistry (In press).

  9. Amir M, Ahamad S, Mohammad T, Jairajpuri DS, Hasan GM, Dohare R, Islam A, Ahmad F, Hassan M (2020) Investigation of conformational dynamics of Tyr89Cys mutation in protection of telomeres 1 gene associated with familial melanoma. Journal of Biomolecular Structure and Dynamics (In Press)

  10. Kumar B, Mohammad T, Uddin A, Hussain A, Islam A, Ahmad F, Alajmi MF, Singh S, Pandey KC, Hassan MI, Abid M. (2020) Targeting metacaspase-3 from Plasmodium falciparum towards antimalarial therapy: A combined approach of in-silico and in-vitro investigation. Journal of Biomolecular Structure and Dynamics (In Press).

  11. Shahbaaz, M., Potemkin, V., Grishina, M., Bisetty, K. and Hassan, M.I. (2020) The structural basis of acid resistance in Mycobacterium tuberculosis: Insights from multiple pH regime molecular dynamics simulations. Journal of Biomolecular Structure and Dynamics, 1-11.

  12. Amir, M., Mohammad, T., Prasad, K., Mustafa Hasan, G., Kuma, V., Dohare, R., Islam, A., Ahmad, F. and Hassan, I. (2020) Virtual high-throughput screening of natural compounds in-search of potential inhibitors for protection of telomeres 1 (POT1). Journal of Biomolecular Structure and Dynamics, 1-10.

  13. Fatima S, Mohammad T, Jairajpuri DS, Samim M, Ahmad FJ, Alajmi F, Hussain A, Rehman MT, Hassan MI (2020) Identification and evaluation of glutathione conjugate gamma-L-glutamyl-L-cysteine for improved drug-delivery to the brain.  Journal of Biomolecular Structure & Dynamics (In press).

  14. Naqvi AAT, Jairajpuri DS, Noman M, Alajmi F, Hussain A, Islam A, Ahmad F, Hassan MI (2020) Evaluation of pyrazolopyrimidine derivatives as microtubule affinity regulating kinase 4 inhibitors: Towards therapeutic management of Alzheimer's disease. Journal of Biomolecular Structure & Dynamics (In press).

  15. Amir M, Ahmad S, Ahamad S, Kumar V, Mohammad T, Dohare R, Alajmi MF, Rehman MT, Hussain A, Islam A, Ahmad F, Hassan MI. (2020) Impact of Gln94Glu mutation on the structure and function of Protection of telomere 1, a cause of cutaneous familial melanoma.  Journal of Biomolecular Structure & Dynamics 23:1-15.

  16. Mohammad T, Batra S, Dahiya R, Baig MH, Rather IA, Dong JJ, Hassan MI (2019) Identification of High-Affinity Inhibitors of Cyclin-Dependent Kinase 2 Towards Anticancer Therapy. Molecules 24(24).

  17. Naqvi AAT, Alajmi MF, Rehman T, Hussain A, Hassan MI. (2019) Effects of Pro1266Leu mutation on structure and function of glycoprotein Ib binding domain of von Willebrand factor. Journal of Cellular Biochemistry 120:17847‐17857.

  18. Amir M, Kumar V, Dohare R, Rehman MT, Hussain A, Alajmi MF, Hassan HMA, Islam A, Ahmad F, Hassan MI. (2019) Investigating architecture and structure-function relationships in cold shock DNA-binding domain family using structural genomics-based approach. International Journal of Biological Macromolecules 133:484-494.

  19. Mehmankhah M, Bhat R, Anvar MS, Ali S, Alam A, Farooqui A, Hassan MI, Ishrat R, Kazim SN (2019) Structure-guided approach to identify potential inhibitors of large envelope protein to prevent hepatitis B virus infection. Oxidative Medicine and Cellular Longevity 2019:1297484.

  20. Amir, M., Mohammad, T., Kumar, V., Alajmi, M.F., Rehman, M.T., Hussain, A., Alam, P., Dohare, R., Islam, A., Ahmad, F. and Hassan MI (2019). Structural Analysis and Conformational Dynamics of STN1 Gene Mutations Involved in Coat Plus Syndrome. Frontiers in Molecular Biosciences 6, 41.

  21. Dahiya R, Naqvi AAT, Mohammad T, Alajmi MF, Rehman MT, Hussain A, Hassan MI. (2019) Investigating the structural features of chromodomain proteins in the human genome and predictive impacts of their mutations in cancers.  International Journal of Biological Macromolecules 131:1101-1116.

  22. Amir M, Kumar V, Dohare R, Hussain A, Rehman MT, Alajami MF, Islam A, Ahmad F, Hassan MI. (2019) Structural and functional impact of non-synonymous SNPs in the CST complex subunit TEN1: Structural genomics approach. Bioscience Reports 39(5): BSR20190312.

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  24. Ahamad S, Islam A, Ahmad F, Dwivedi N, Hassan MI (2018) 2/3D-QSAR, molecular docking and MD simulation studies of FtsZ protein targeting benzimidazoles derivatives. Computational Biology and Chemistry 78:398-413.

  25. Amir M, Kumar V, Dohare R, Hussain A, Rehman MT, Alajami MF, Islam A, Ahmad F, Hassan MI. (2019) Investigation of deleterious effects of nsSNPs in POT1 gene: A structural genomics-based approach to understand mechanism of cancer development. Journal of Cellular Biochemistry 120(6):10281-10294.

  26. Ali, S.; Khan, F.I.; Mohammad, T.; Lan, D.; Hassan, M.I.; Wang, Y. (2019) Identification and Evaluation of Inhibitors of Lipase from Malassezia restricta using Virtual High-Throughput Screening and Molecular Dynamics Studies. International Journal of Molecular Sciences 20, 884.

  27. Faizan MI, Naqvi AT, Hassan MI, Abdullah M, Tazeen A,  Shafat Z,  Hisamuddin M,  Alam A,  Ali S,  Ali S,  Farooqui A,  Hamza A,  Parveen N,  Deeba F,  Ahmed A and  Parveen S (2019)  Structure Based Identification of Potential Inhibitors of NS3 Protein of Zika virus, Letters in Drug Design & Discovery, 15: 1-14.

  28. Beg A, Khan FI, Lobb KA, Islam A, Ahmad F, Hassan MI. (2019) High throughput screening, docking and molecular dynamics studies to identify potential inhibitors of human calcium/calmodulin-dependent protein kinase IV. Journal of Biomolecular Structure & Dynamics 37(8):2179-2192.

  29. Mohammad T, Khan FI, Lobb KA, Islam A, Ahmad F, Hassan MI. (2019) Identification and evaluation of bioactive natural products as potential inhibitors of human microtubule affinity-regulating kinase 4 (MARK4).  Journal of Biomolecular Structure & Dynamics 37(7):1813-1829.

  30. Naqvi AAT, Mohammad T, Hasan GM, Hassan MI. (2018) Advancements in docking and molecular dynamics simulations towards ligand-receptor interactions and structure-function relationships.  Current Topics in Medicinal Chemistry 18(20):1755-1768.

  31. Amir M, Kumar V, Dohare R, Islam A, Ahmad F, Hassan MI. (2018) Sequence, structure and evolutionary analysis of cold shock domain proteins, a member of OB fold family.  Journal of Evolutionary Biology 31(12):1903-1917.

  32. Ahamad S, Hassan MI, Dwivedi N. (2018) Designing of phenol-based β-carbonic anhydrase1 inhibitors through QSAR, molecular docking, and MD simulation approach. 3 Biotech. 8(5):256.

  33. Prakash A, Kumar V, Pandey P, Bharti DR, Vishwakarma P, Singh R, Hassan MI, Lynn AM (2018) Solvent sensitivity of protein aggregation in Cu, Zn superoxide dismutase: A molecular dynamics simulation study. Journal of Biomolecular Structure and Dynamics 36(10):2605-2617

  34. Husain S, Kumar V, Hassan MI. (2018) Phosphorylation-induced changes in the energetic frustration in human Tank binding kinase 1. Journal of Theoretical Biology 449:14-22.

  35. Naqvi AAT, Hasan GM, Hassan MI. (2018) Investigating the role of transcription factors of pancreas development in pancreatic cancer. Pancreatology 18(2):184-190.

  36. Kumar V, Hasan GM and Hassan MI (2017) Unraveling the Role of RNA Mediated Toxicity of C9orf72 Repeats in C9-FTD/ALS. Frontiers in Neuroscience 11:711.

  37. Khan FI, Anwer R, Gu K, Wei DQ, Bisetty K, Hassan MI (2017) Structure prediction and functional analyses of a thermostable lipase obtained from Shewanella putrefaciens.  Journal of Biomolecular Structure and Dynamics 35 (10):  2123-2135.

  38. Shahbaaz M, Amir M, Rahman S, Bisetty K, Ravins, Hasan MG, Ahmad F and Hassan MI (2017) Structural insights into Rab21 GTPase activation mechanism by molecular dynamics simulations.  Molecular Simulation 44 (3) 179-89.

  39. Srivastava S, Begum SS, Kumar V, Islam A, Ahmad F, Hassan, M I (2017), Fas-activated serine/threonine kinase: Structure and function. Gene Reports 8: 117-27.

  40. Khan S, Shhahbaaz M, Bisetty K, Islam A, Ahmad F and Hassan MI (2017) Classification and functional analyses of putative conserved proteins from Chlamydophila pneumoniae CWL029. Interdisciplinary Sciences Computational Life Sciences 9 (1): 96–106.

  41. Dahiya R, Hassan MI. (2017) Studying Host-Virus Alliances using CRISPR Genetics. Advances in Biotechnology and Microbiology 3(4): 555621.

  42. Turab Naqvi AA, Rahman S, Rubi, Zeya F, Kumar K, Choudhary H, Jamal MS, Kim J, Hassan MI (2017) Genome analysis of Chlamydia trachomatis for functional characterization of hypothetical proteins to discover novel drug targets.  International Journal of Biological Macromolecules 96:234-240

  43. Shahbaaz M, Rahman S, Khan P, Kim J and Hassan MI (2017) Classification and Structural Analyses of Mutational Landscapes in Hemochromatosis Factor E Protein: A Protein Defective in the Hereditary Hemochromatosis. Gene Reports 6:  93–102.

  44. Khan FI, Aamir M, Wei DQ, Ahmad F, Hassan MI. (2017) Molecular mechanism of Ras-related protein Rab-5A and effect of mutations in the catalytically active phosphate-binding loop.  Journal of Biomolecular Structure and Dynamics 35(1):105-118.

  45. Khan FI, Gu K, Bisetty K, Singh S, Permaul K, Hassan MI, Wei DQ (2016) Molecular dynamics simulation of chitinase I from Thermomyces lanuginosus SSBP to ensure optimal activity. Molecular Simulation 43(7):480-490

  46. Naqvi AA, Anjum F, Khan FI, Islam A, Ahmad F, Hassan MI. (2016) Sequence Analysis of Hypothetical Proteins from Helicobacter pylori 26695 to Identify Potential Virulence Factors. Genomics & Informatics 14(3):125-135.

  47. Ali A, Ahmad MM, Khan MA, Gani AA, Kiran U, Prakash A, Hassan MI, Saxena P, Khan S, Ahlawat S, Abdin MZ (2016). Computational characterization and in vivo expression of squalene synthase gene in different tissues of Artemisia annua L. plants. South African Journal of Botany 105:169-177.

  48. Khan S, Jamal MS, Rasool M, Ansari A, Islam A, Ahmad F and Hassan MI (2016) Functional annotation of putative conserved proteins from Borrelia burgdorferi to find a potential drug target. International Journal of Computational Biology and Drug Design 9:  295 – 318.

  49. Shahbaaz, M., Bisetty K., Ahmad, F., and Hassan, M.I. (2016) Current advances in the identification and characterization of putative drug and vaccine targets in the bacterial genomes. Current Topics in Medicinal Chemistry 16 (9), 1040-1069.

  50. Khan FI, Shahbaaz M, Bisetty K, Waheed A, Sly WS, Ahmad F and Hassan MI (2016) Large scale analysis of the mutational landscape in β-glucuronidase: A major player of mucopolysaccharidosis type VII, Gene 576(1 Pt 1):36-44

  51. Khan FI, Wei DQ, Gu KR, Hassan MI, Tabrez S (2016) Current updates on computer aided protein modeling and designing. International Journal of Biological Macromolecules 85:48-62.

  52. Tasleem M., Ishrat R, Islam A, Ahmad F and Hassan MI (2015) Human Disease Insight: An integrated knowledge-based platform for disease-gene-drug information. Journal of Infection and Public Health 9(3):331-8.

  53. Kumar K, Prakash A, Islam A, Ahmad F, Hassan MI. (2015) Identification of functional candidates amongst hypothetical proteins of Neisseria gonorrhoeae. Letters in Drug Design & Discovery 12(2): 101-116.

  54. Khan FI, Bisetty K, Singh S and Hassan MI (2015) Chitinases from Thermomyces lanuginosus SSBP and its biotechnological applications. Extremophiles 19(6):1055-1066.

  55. Shahbaaz, M., Bisetty K., Ahmad, F., and Hassan, M.I. (2015) In silico approaches for the identification of virulence candidates amongst hypothetical proteins of Mycoplasma pneumoniae 309. Computational Biology and Chemistry 59(Pt A):67-80.

  56. Shahbaaz, M., Bisetty K., Ahmad, F., and Hassan, M.I. (2015) Functional Insight into Putative Uncharacterized Proteins of Rickettsia rickettsii and its Virulence Characterization. Current Proteomics 12(2): 101 - 116.

  57. Shahbaaz, M., Bisetty K., Ahmad, F., and Hassan, M.I. (2015) Functional predication of putative uncharacterized proteins of Neisseria meningitid MC58 and its virulence characterization. OMICS: Integrative Biology 19(7):416-34.

  58. Naqvi A.A.T.; Ahmad F.; Hassan M.I. (2015) Identification of functional candidates amongst hypothetical proteins of Mycobacterium leprae Br4923, a causative agent of leprosy; Genome 58(1):25-42.

  59. Naqvi AAT, Shahbaaz M, Ahmad F and Hassan MI (2015) Functional annotation of hypothetical proteins from Treponema pallidum, Plos ONE 10(4):  e0124177.

  60. Singh A, Meena M, Kumar D, Dubey AK and Hassan MI (2015) Structural and functional analysis of various globulin proteins from soy seed. Critical Reviews in Food Science and Nutrition 55(11):1491-502.

  61. Sinha A.; Ahmad F.; Hassan M. I. (2015) Structure based functional annotation of putative conserved proteins from Treponema pallidum: search for a potential drug target; Letters in Drug Design and Discovery 12, 46-59.

  62. Shahbaz M, Ahmad F and Hassan MI (2015) Sequence and Structure Analysis Putative Conserved Proteins having Lyase Activity from Haemophilus influenzae Rd KW20. 3Biotech 5: 317-336.

  63. Kumar K, Prakash A, Islam A, Ahmad F, Hassan MI (2015) Structure based Functional Annotation of Hypothetical Proteins from Candida dubliniensis: A Quest for Novel Drug Target, 3 Biotech 5:561–576

  64. Shahbaaz M.; Ahmad F.; Hassan M.I. (2015) Structure-based function analysis of putative conserved proteins with isomerase activity from Haemophilus influenzae; 3 Biotech 5(5): 741–763

  65. Tasleem M, Ishrat R, Islam A, Ahmad F and Hassan MI (2015) Structural and Functional Analysis of Arg674 Mutation in MyH8 Gene Associated with Trsimus-Pseudocamptodactyly Syndrome. Letters in Drug Design and Discovery 11, 1177-87.

  66. Devika NT, Prakash A, Hassan MI, Ali BMJ (2014) Molecular modeling and simulation of human eNOS reductase domain, an enzyme involved in release of vascular Nitric Oxide.  Journal of Molecular Modeling 20(10):2470.

  67. Kumar K, Prakash A, Tasleem M, Islam A, Ahmad F and Hassan MI (2014) Functional annotation of putative hypothetical proteins from Candida dubliniensis. Gene 543(1):93-100.

  68. Thakur P, Prakash A, Fleming RE, Waheed A, Ahmad F and Hassan MI (2014) Identification of interfacial residues involved in Hepcidin-Ferroprotin interaction and their role in Iron Homeostasis.  Letters in Drug Design and Discovery 11 (3), 363-374.

  69. Singh A, Thakur P, Meena M, Kumar D, Bhatnagar S, Dubey AK and Hassan MI (2014) Interaction between Basic 7S Globulin (Glycine max) and Leginsulin: A Structural Insight.  Letters in Drug Design and Discovery 11 (2), 231-239.

  70. Hassan MI, Kumar P and Gourinath S (2013) Professor Tej Pal Singh: The legend of Indian Macromolecular Crystallography. Journal of Protein and Proteomics 4: 67-81.

  71. Amresh P, Kumar K, Islam A, Hassan M. I., Ahmad F (2013) Receptor Chemoprint Derived Pharmacophore Model for Development of CAIX Inhibitors. Journal of Carcinogenesis and Mutagenesis S8: 003.

  72. Shahbaaz M, Ahmad F and Hassan MI (2013) Functional Annotation of Conserved Hypothetical Proteins from Haemophilus influenzae Rd KW20. Plos ONE 8(12): e84263.

  73. Thakur P, Kumar J, Ray D, Anjum F and Hassan MI (2013) Search of potential inhibitor against New Delhi metallo-β-lactamase 1 from a series of antibacterial natural compounds using docking approach. Journal of Natural Science, Biology and Medicine 4: 51-56.

  74. Thakur P and Hassan MI (2011) Discovering a Potent Small Molecule Inhibitor for Gankyrin Using de novo Drug Design Approach. International Journal of Computational Biology and Drug Design 4:373-786

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