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  1. Identification of potential inhibitors of dengue virus ns5 methyltransferase and polymerase domains through virtual screening and molecular dynamics studies

    Article • Journal of Molecular Modeling, July 2026, Springer Science + Business Media

    Dr. Faez Iqbal Khan

  2. Structural and functional insights into an anticancer peptide candidate derived from the EP400NL C-terminal domain

    Article • Biochemical and Biophysical Research Communications, July 2026, Elsevier

    Dr. Faez Iqbal Khan

  3. Phosphinate pseudopeptide enhances binding free energy in HIV ‐1 protease by driving flap closure and suppressing global flexibility

    Article • Protein Science, May 2026, Wiley

    Dr. Faez Iqbal Khan

  4. The FATP2 axis in cancer: Structural informatics and implications for drug discovery

    Article • Drug Discovery Today, April 2026, Elsevier

    Dr. Faez Iqbal Khan

  5. Novel triazole-based coumarin compounds as acetylcholinesterase inhibitors: Evidence and mechanism of 3-acetyl coumarin tethered (2-bromophenyl)-1,2,3 triazole as a potential mixed type inhibitor

    Article • European Journal of Medicinal Chemistry Reports, December 2025, Elsevier

    Dr. Faez Iqbal Khan

  6. Investigating urea-induced denaturation of human aurora kinase B: Integrated spectroscopic and computational approaches

    Article • Journal of Molecular Structure, October 2025, Elsevier

    Dr. Faez Iqbal Khan

  7. The colorectal cancer microenvironment: Preclinical progress in identifying targets for cancer therapy

    Article • Translational Oncology, March 2025, Elsevier

    Dr. Faez Iqbal Khan

  8. Structure‐Guided Design and Development of a Phosphinic Lopinavir Analog as a Potent and Selective HIV‐1 Protease Inhibitor

    Article • Journal of Chemistry, January 2025, Wiley

    Dr. Faez Iqbal Khan

  9. Molecular Insights into Structural Dynamics and Binding Interactions of Selected Inhibitors Targeting SARS-CoV-2 Main Protease

    Article • International Journal of Molecular Sciences, December 2024, MDPI AG

    Dr. Faez Iqbal Khan

  10. Hepatitis B Virus X Protein Contributes to Hepatocellular Carcinoma via Upregulation of KIAA1429 Methyltransferase and mRNA m6A Hypermethylation of HSPG2/Perlecan

    Article • Molecular Carcinogenesis, October 2024, Wiley

    Dr. Faez Iqbal Khan

  11. Editorial: Computational drug discovery of medicinal compounds for cancer management, volume II

    Article • Frontiers in Chemistry, June 2024, Frontiers

    Dr. Faez Iqbal Khan, Dr Khurshid Ahmad, Dr Mohammad Ehtisham Khan Ehtisham Khan

  12. Editorial: Computational drug discovery of medicinal compounds for cancer management

    Article • Frontiers in Chemistry, December 2023, Frontiers

    Dr Khurshid Ahmad, Dr. Faez Iqbal Khan, Dr Mohammad Ehtisham Khan Ehtisham Khan

  13. Synthesis of Thermo-Responsive Monofunctionalized Diblock Copolymer Worms

    Article • Polymers, November 2023, MDPI AG

    Dr. Faez Iqbal Khan

  14. Identification of potential molecular targets and repurposed drugs for tuberculosis using network-based screening approach, molecular docking, and simulation

    Article • Journal of Biomolecular Structure and Dynamics, November 2023, Taylor & Francis

    Dr. Faez Iqbal Khan

  15. Conserved acidic second shell residue modulates the structure, stability and activity of non-seleno human peroxiredoxin 6

    Article • International Journal of Biological Macromolecules, July 2023, Elsevier

    Dr. Faez Iqbal Khan

  16. Investigation of Molecular Interactions Mechanism of Pembrolizumab and PD-1

    Article • International Journal of Molecular Sciences, June 2023, MDPI AG

    Dr. Faez Iqbal Khan

  17. Corrigendum to “Impact of amino acid substitutions on the behavior of a photoactivatable near infrared fluorescent protein PAiRFP1” [Spectrochim. Acta Part A: Mol. Biomol. Spectrosc. 253 (2021) 119572]

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, February 2023, Elsevier

    Dr. Faez Iqbal Khan

  18. Withania somnifera (L.) Dunal (Ashwagandha) for the possible therapeutics and clinical management of SARS-CoV-2 infection: Plant-based drug discovery and targeted therapy

    Article • Frontiers in Cellular and Infection Microbiology, August 2022, Frontiers

    Dr. Faez Iqbal Khan

  19. Effect of polyol osmolytes on the structure-function integrity and aggregation propensity of catalase: A comprehensive study based on spectroscopic and molecular dynamic simulation measurements

    Article • International Journal of Biological Macromolecules, June 2022, Elsevier

    Dr. Faez Iqbal Khan

  20. Addition of Mercury Causes Quenching of NIR Fluorescence Emission Spectra of a Photoactivatable PAiRFP1 Protein

    Article • Current Protein and Peptide Science, May 2022, Bentham Science Publishers

    Dr. Faez Iqbal Khan

  21. Investigating the binding mechanism of topiramate with bovine serum albumin using spectroscopic and computational methods

    Article • Journal of Molecular Recognition, April 2022, Wiley

    Dr. Faez Iqbal Khan

  22. The Molecular Basis of the Effect of Temperature on the Structure and Function of SARS-CoV-2 Spike Protein

    Article • Frontiers in Molecular Biosciences, March 2022, Frontiers

    Dr. Faez Iqbal Khan

  23. In Silico Studies on Psilocybin Drug Derivatives Against SARS-CoV-2 and Cytokine Storm of Human Interleukin-6 Receptor

    Article • Frontiers in Immunology, January 2022, Frontiers

    Dr. Faez Iqbal Khan

  24. High-resolution MD simulation studies to get mechanistic insights into the urea-induced denaturation of human Sphingosine kinase 1

    Article • Current Topics in Medicinal Chemistry, November 2021, Bentham Science Publishers

    Dr. Faez Iqbal Khan

  25. In silico prediction of natural compounds as potential multi-target inhibitors of structural proteins of SARS-CoV-2

    Article • Journal of Biomolecular Structure and Dynamics, September 2021, Taylor & Francis

    Dr. Faez Iqbal Khan

  26. Remdesivir Strongly Binds to RNA-Dependent RNA Polymerase, Membrane Protein, and Main Protease of SARS-CoV-2: Indication From Molecular Modeling and Simulations

    Article • Frontiers in Pharmacology, July 2021, Frontiers

    Dr. Faez Iqbal Khan

  27. Impact of amino acid substitutions on the behavior of a photoactivatable near infrared fluorescent protein PAiRFP1

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, May 2021, Elsevier

    Dr. Faez Iqbal Khan

  28. Pyrazoline analogs as potential anticancer agents and their apoptosis, molecular docking, MD simulation, DNA binding and antioxidant studies

    Article • Bioorganic Chemistry, March 2021, Elsevier

    Dr. Faez Iqbal Khan

  29. Mechanistic insights into the urea-induced denaturation of human sphingosine kinase 1

    Article • International Journal of Biological Macromolecules, October 2020, Elsevier

    Dr. Faez Iqbal Khan, Prof. Dr. Abdullah M. Asiri

  30. Mechanistic insights into the urea-induced denaturation of a non-seleno thiol specific antioxidant human peroxiredoxin 6

    Article • International Journal of Biological Macromolecules, October 2020, Elsevier

    Dr. Faez Iqbal Khan

  31. Comparative Analysis of Bacteriophytochrome Agp2 and Its Engineered Photoactivatable NIR Fluorescent Proteins PAiRFP1 and PAiRFP2

    Article • Biomolecules, September 2020, MDPI AG

    Dr. Faez Iqbal Khan

  32. Green Synthesis, Experimental and Theoretical Studies to Discover Novel Binders of Exosomal Tetraspanin CD81 Protein

    Article • ACS Omega, July 2020, American Chemical Society (ACS)

    Dr. Faez Iqbal Khan, Muthupandian Saravanan

  33. Mechanism of pH-induced conformational changes in MurE ligase obtained from Salmonella enterica serovar Typhi

    Article • Journal of Biomolecular Structure and Dynamics, March 2020, Taylor & Francis

    Dr. Faez Iqbal Khan

  34. Effects of reverse genetic mutations on the spectral and photochemical behavior of a photoactivatable fluorescent protein PAiRFP1

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, March 2020, Elsevier

    Dr. Faez Iqbal Khan

  35. Investigation of guanidinium chloride-induced unfolding pathway of sphingosine kinase 1

    Article • International Journal of Biological Macromolecules, March 2020, Elsevier

    Dr. Faez Iqbal Khan, Professor Asimul Islam

  36. A Thermolabile Phospholipase B from Talaromyces marneffei GD-0079: Biochemical Characterization and Structure Dynamics Study

    Article • Biomolecules, February 2020, MDPI AG

    Dr. Faez Iqbal Khan

  37. Human serum albumin interaction, in silico and anticancer evaluation of Pine-Gold nanoparticles

    Article • Process Biochemistry, February 2020, Elsevier

    Dr. Faez Iqbal Khan, Dr Naresh Kumar Katari, Muthupandian Saravanan

  38. Functional implications of pH-induced conformational changes in the Sphingosine kinase 1

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, January 2020, Elsevier

    Dr. Faez Iqbal Khan

  39. Identifying novel sphingosine kinase 1 inhibitors as therapeutics against breast cancer

    Article • Journal of Enzyme Inhibition and Medicinal Chemistry, November 2019, Taylor & Francis

    Dr. Faez Iqbal Khan

  40. An In Vitro elucidation of the antiaggregatory potential of Diosminover thermally induced unfolding of hen egg white lysozyme; A preventive quest for lysozyme amyloidosis

    Article • International Journal of Biological Macromolecules, May 2019, Elsevier

    Dr. Faez Iqbal Khan

  41. In silico studies and evaluation of antiparasitic role of a novel pyruvate phosphate dikinase inhibitor in Leishmania donovani infected macrophages

    Article • International Journal of Antimicrobial Agents, April 2019, Elsevier

    Dr. Faez Iqbal Khan

  42. Identification and Evaluation of Inhibitors of Lipase from Malassezia restricta using Virtual High-Throughput Screening and Molecular Dynamics Studies

    Article • International Journal of Molecular Sciences, February 2019, MDPI AG

    Dr. Taj Mohammad, Dr. Faez Iqbal Khan

  43. Elucidation of interaction mechanism of ellagic acid to the integrin linked kinase

    Article • International Journal of Biological Macromolecules, February 2019, Elsevier

    Dr. Faez Iqbal Khan

  44. Prognosis of Sleep Bruxism Using Power Spectral Density Approach Applied on EEG Signal of Both EMG1-EMG2 and ECG1-ECG2 Channels

    Article • IEEE Access, January 2019, Institute of Electrical & Electronics Engineers (IEEE)

    Dr. Faez Iqbal Khan, Dr. Md Belal Bin Heyat

  45. Sleep Bruxism Detection Using Decision Tree Method by the Combination of C4-P4 and C4-A1 Channels of Scalp EEG

    Article • IEEE Access, January 2019, Institute of Electrical & Electronics Engineers (IEEE)

    Dr. Faez Iqbal Khan, Dr. Md Belal Bin Heyat

  46. Binding mechanism of caffeic acid and simvastatin to the integrin linked kinase for therapeutic implications: a comparative docking and MD simulation studies

    Article • Journal of Biomolecular Structure and Dynamics, November 2018, Taylor & Francis

    Dr. Faez Iqbal Khan, Parvez Khan

  47. Seed Extract of Psoralea corylifolia and Its Constituent Bakuchiol Impairs AHL-Based Quorum Sensing and Biofilm Formation in Food- and Human-Related Pathogens

    Article • Frontiers in Cellular and Infection Microbiology, October 2018, Frontiers

    Dr. Faez Iqbal Khan

  48. Unravelling the unfolding mechanism of human integrin linked kinase by GdmCl-induced denaturation

    Article • International Journal of Biological Macromolecules, October 2018, Elsevier

    Dr. Faez Iqbal Khan, Professor Asimul Islam

  49. Open and closed states of Mrlip1 DAG lipase revealed by molecular dynamics simulation

    Article • Molecular Simulation, September 2018, Taylor & Francis

    Dr. Faez Iqbal Khan, Dr. Abdul Rahaman

  50. High throughput screening, docking and molecular dynamics studies to identify potential inhibitors of human calcium/calmodulin-dependent protein kinase IV

    Article • Journal of Biomolecular Structure and Dynamics, July 2018, Taylor & Francis

    Anam Beg, Dr. Faez Iqbal Khan, Professor Asimul Islam

  51. Mitochondrial Dynamics and Proteins Related to Neurodegenerative Diseases

    Article • Current Protein and Peptide Science, July 2018, Bentham Science Publishers

    Dr. Athanasios Alexiou, Dr. Faez Iqbal Khan, Dr Ghulam Md Ashraf, Vasileios Mantzavinos

  52. Fate of T Cells and their Secretory Proteins During the Progression of Leprosy

    Article • Current Protein and Peptide Science, July 2018, Bentham Science Publishers

    Dr. Faez Iqbal Khan, Dr chaman saini

  53. Chloroacetaldehyde dehydrogenase from Ancylobacter aquaticus UV5: Cloning, expression, characterization and molecular modeling

    Article • International Journal of Biological Macromolecules, July 2018, Elsevier

    Dr. Faez Iqbal Khan

  54. Identification and evaluation of bioactive natural products as potential inhibitors of human microtubule affinity-regulating kinase 4 (MARK4)

    Article • Journal of Biomolecular Structure and Dynamics, May 2018, Taylor & Francis

    Dr. Taj Mohammad, Dr. Faez Iqbal Khan, Professor Asimul Islam

  55. Mechanistic insights into the urea-induced denaturation of kinase domain of human integrin linked kinase

    Article • International Journal of Biological Macromolecules, May 2018, Elsevier

    Dr. Faez Iqbal Khan, Professor Asimul Islam

  56. Exploring molecular insights into the interaction mechanism of cholesterol derivatives with the Mce4A: A combined spectroscopic and molecular dynamic simulation studies

    Article • International Journal of Biological Macromolecules, May 2018, Elsevier

    Dr. Taj Mohammad, Dr. Faez Iqbal Khan, Professor Asimul Islam

  57. Recent Studies of Mitochondrial SLC25: Integration of Experimental and Computational Approaches

    Article • Current Protein and Peptide Science, March 2018, Bentham Science Publishers

    Dr. Dongqing Huang Wei, Dr. Faez Iqbal Khan

  58. Investigation of molecular mechanism of recognition between citral and MARK4: A newer therapeutic approach to attenuate cancer cell progression

    Article • International Journal of Biological Macromolecules, February 2018, Elsevier

    Dr. Faez Iqbal Khan, Dr. Taj Mohammad, Professor Asimul Islam

  59. Crystal structure of a lipase from Streptomyces sp. strain W007 - implications for thermostability and regiospecificity

    Article • FEBS Journal, October 2017, Wiley

    Dr. Faez Iqbal Khan

  60. Malassezia globosa Mg MDL2 lipase: Crystal structure and rational modification of substrate specificity

    Article • Biochemical and Biophysical Research Communications, June 2017, Elsevier

    PhD Grzegorz Dubin, Dr. Faez Iqbal Khan

  61. QSAR based therapeutic management of M. tuberculosis

    Article • Archives of Pharmacal Research, April 2017, Springer Science + Business Media

    Dr. Faez Iqbal Khan

  62. Implications of molecular diversity of chitin and its derivatives

    Article • Applied Microbiology and Biotechnology, March 2017, Springer Science + Business Media

    Dr. Faez Iqbal Khan

  63. The Lid Domain in Lipases: Structural and Functional Determinant of Enzymatic Properties

    Article • Frontiers in Bioengineering and Biotechnology, March 2017, Frontiers

    Dr. Faez Iqbal Khan

  64. Substrate selectivity and optimization of immobilized SMG1‐F278N lipase in synthesis of propylene glycol monooleate

    Article • European Journal of Lipid Science and Technology, February 2017, Wiley

    Dr. Faez Iqbal Khan

  65. A comparative study on kinetics and substrate specificities of Phospholipase A 1 with Thermomyces lanuginosus lipase

    Article • Journal of Colloid and Interface Science, February 2017, Elsevier

    Dr. Faez Iqbal Khan

  66. A functional natural deep eutectic solvent based on trehalose: Structural and physicochemical properties

    Article • Food Chemistry, February 2017, Elsevier

    Dr. Faez Iqbal Khan

  67. Diacylglycerol production by genetically modified lipase from Malassezia globosa

    Article • Journal of Molecular Catalysis B Enzymatic, November 2016, Elsevier

    Dr. Faez Iqbal Khan

  68. Profiling substrate specificity of Lecitase Ultra to different kinds of phospholipids using monolayer technology

    Article • European Journal of Lipid Science and Technology, October 2016, Wiley

    Dr. Faez Iqbal Khan

  69. Site-directed mutagenesis studies of hydrophobic residues in the lid region of T1 lipase

    Article • European Journal of Lipid Science and Technology, October 2016, Wiley

    Dr. Faez Iqbal Khan

  70. Molecular dynamics simulation of chitinase I from Thermomyces lanuginosus SSBP to ensure optimal activity

    Article • Molecular Simulation, September 2016, Taylor & Francis

    Prof Krishna Bisetty, Dr. Faez Iqbal Khan

  71. Structure prediction and functional analyses of a thermostable lipase obtained from Shewanella putrefaciens

    Article • Journal of Biomolecular Structure and Dynamics, July 2016, Taylor & Francis

    Prof Krishna Bisetty, Dr. Faez Iqbal Khan

  72. Improving phospholipase activity of PLA 1 by protein engineering and its effects on oil degumming

    Article • European Journal of Lipid Science and Technology, June 2016, Wiley

    Dr. Faez Iqbal Khan

  73. Probing pH sensitivity of αC-phycoerythrin and its natural truncant: A comparative study

    Article • International Journal of Biological Macromolecules, May 2016, Elsevier

    Dr. Faez Iqbal Khan, Professor Asimul Islam

  74. A pH based molecular dynamics simulations of chitinase II isolated from Thermomyces lanuginosus SSBP

    Article • Cogent Biology, April 2016, Taylor & Francis

    Dr. Faez Iqbal Khan

  75. Molecular mechanism of Ras-related protein Rab-5A and effect of mutations in the catalytically active phosphate-binding loop

    Article • Journal of Biomolecular Structure and Dynamics, April 2016, Taylor & Francis

    Dr. Faez Iqbal Khan

  76. Current updates on computer aided protein modeling and designing

    Article • International Journal of Biological Macromolecules, April 2016, Elsevier

    Dr. Faez Iqbal Khan

  77. Sequence Analysis of Hypothetical Proteins fromHelicobacter pylori26695 to Identify Potential Virulence Factors

    Article • Genomics & Informatics, January 2016, Korea Genome Organization (KAMJE)

    Dr. Faez Iqbal Khan

  78. Large scale analysis of the mutational landscape in β-glucuronidase: A major player of mucopolysaccharidosis type VII

    Article • Gene, January 2016, Elsevier

    Prof Krishna Bisetty, Dr. Faez Iqbal Khan

  79. Pressure induced superconductivity and electronic structure properties of scandium hydrides using first principles calculations

    Article • RSC Advances, January 2016, Royal Society of Chemistry

    Dr. Faez Iqbal Khan

  80. Cloning, expression, and molecular dynamics simulations of a xylosidase obtained fromThermomyces lanuginosus

    Article • Journal of Biomolecular Structure and Dynamics, October 2015, Taylor & Francis

    Prof Krishna Bisetty, Dr. Faez Iqbal Khan

  81. Chitinase from Thermomyces lanuginosus SSBP and its biotechnological applications

    Article • Extremophiles, October 2015, Springer Science + Business Media

    Prof Krishna Bisetty, Dr. Faez Iqbal Khan

  82. From Pancreatic to Non-Pancreatic Insulin: A Miraculous Journey

    Article • International Journal of Biological Chemistry, June 2015, Science Alert

    Dr. Faez Iqbal Khan

  83. Thermostable chitinase II from Thermomyces lanuginosus SSBP: Cloning, structure prediction and molecular dynamics simulations

    Article • Journal of Theoretical Biology, June 2015, Elsevier

    Prof Krishna Bisetty, Dr. Faez Iqbal Khan

  84. Creation of thermostable and alkaline stable xylanase variants by DNA shuffling

    Article • Journal of Biotechnology, October 2014, Elsevier

    Dr. Faez Iqbal Khan, Prof Krishna Bisetty

  85. Role of N-terminal residues on folding and stability of C-phycoerythrin: simulation and urea-induced denaturation studies

    Article • Journal of Biomolecular Structure and Dynamics, November 2013, Taylor & Francis

    Prof Krishna Bisetty, Dr. Faez Iqbal Khan

  86. X-ray photoelectron spectroscopic study of montmorillonite containing exchangeable divalent cations

    Article • Journal of the Chemical Society Faraday Transactions 1 Physical Chemistry in Condensed Phases, January 1984, Royal Society of Chemistry

    Dr. Faez Iqbal Khan