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  1. DrLungker: A Deep Ensemble Learning Framework for Predicting Anti‐Lung Cancer Compound Activity and Validating Multitarget Potency through WaterMap, DFT, MD Simulations, and MM‐GBSA Analysis

    Article • Advanced Theory and Simulations, December 2025, Wiley

    Dr Shaban Ahmad

  2. Evaluating the polypharmacological potential of cosmetic preservative Imidurea against Lung Cancer-associated EGFR, CDK2, STAT3, BCL2, p53, and ABCB1 proteins

    Article • International Journal of Biological Macromolecules, September 2025, Elsevier

    Dr Shaban Ahmad

  3. Machine learning for genomic profiling and drug discovery in personalised lung cancer therapeutics

    Article • Journal of Drug Targeting, July 2025, Taylor & Francis

    Dr Shaban Ahmad

  4. Integrative computational approaches identify haptoglobin inhibitors to modulate erythrocyte sedimentation rate in trauma-linked inflammatory and haematological malignancies

    Article • Frontiers in Chemistry, June 2025, Frontiers

    Dr Shaban Ahmad

  5. FDA-approved Levophed as an alternative multitargeted therapeutic against cervical cancer transferase, cell cycle, and regulatory proteins

    Article • Computers in Biology and Medicine, June 2025, Elsevier

    Dr Shaban Ahmad

  6. Evaluating the polypharmacological potency of FEDPN from ChEMBL BioAssays against lung cancer EGFR, ALK, TrkA and KRAS proteins

    Article • International Journal of Biological Macromolecules, May 2025, Elsevier

    Dr Shaban Ahmad

  7. Probing the multitargeted potency of Theodrenaline and its comparative evaluation with Crizotinib against transferase, hydrolase, signalling, and apoptosis-related proteins to overcome lung cancer drug resistance

    Article • International Journal of Biological Macromolecules, May 2025, Elsevier

    Dr Shaban Ahmad

  8. Molecular dynamics simulation and docking studies reveals inhibition of NF-kB signaling as a promising therapeutic drug target for reduction in cytokines storms

    Article • Scientific Reports, April 2025, Springer Science + Business Media

    Dr Shaban Ahmad

  9. Synthesis, structural elucidation, and antibacterial activities of novel copper(II), cobalt(II), and nickel(II) complexes with a bidentate Schiff base ligand against pathogenic bacteria

    Article • Journal of Molecular Structure, February 2025, Elsevier

    Dr Shaban Ahmad

  10. Investigating the Inhibitory Effects of Paliperidone on RAGEs: Docking, DFT, MD Simulations, MMPBSA, MTT, Apoptosis, and Immunoblotting Studies

    Article • International Journal of Molecular Sciences, January 2025, MDPI AG

    Dr Shaban Ahmad

  11. Contributors

    Article • January 2025, Elsevier

    Dr Shaban Ahmad

  12. Deep learning in variant detection and annotation

    Article • January 2025, Elsevier

    Dr Shaban Ahmad

  13. RCSB Protein Data Bank: revolutionising drug discovery and design for over five decades

    Article • Medical Data Mining, January 2025, TMR Publishing Group

    Dr Shaban Ahmad

  14. Reporting multitargeted potency of Tiaprofenic acid against lung cancer: Molecular fingerprinting, MD simulation, and MTT-based cell viability assay studies

    Article • International Journal of Biological Macromolecules, September 2024, Elsevier

    Dr Shaban Ahmad

  15. Meet the Executive Guest Editor

    Article • Mini-Reviews in Medicinal Chemistry, August 2024, Bentham Science Publishers

    Dr Shaban Ahmad

  16. 2-hydrazinobenzothiazole based derivatives: Synthesis, characterization, antifungal, DNA binding and molecular modelling approaches

    Article • Journal of Molecular Structure, July 2024, Elsevier

    Dr Shaban Ahmad

  17. Microbial Biofilm Inhibition Using Magnetic Cross-Linked Polyphenol Oxidase Aggregates

    Article • ACS Applied Bio Materials, May 2024, American Chemical Society (ACS)

    Dr Shaban Ahmad

  18. An extensive review on lung cancer therapeutics using machine learning techniques: state-of-the-art and perspectives

    Article • Journal of Drug Targeting, May 2024, Taylor & Francis

    Dr Shaban Ahmad

  19. Integrative analysis discovers Imidurea as dual multitargeted inhibitor of CD69, CD40, SHP2, lysozyme, GATA3, cCBL, and S-cysteinase from SARS-CoV-2 and M. tuberculosis

    Article • International Journal of Biological Macromolecules, May 2024, Elsevier

    Dr Guruprasad R Medigeshi, Dr Shaban Ahmad

  20. Bedeutende Innovationen in naturinspirierten intelligenten Computertechniken zur Identifizierung von Biomarkern und potenziellen therapeutischen Mitteln

    Article • January 2024, Springer Science + Business Media

    Misbahuddin Rafeeq, Dr Shaban Ahmad

  21. Beispielhafte Implikationen von naturinspirierten Berechnungsmethoden auf Therapeutika und computergestützte Arzneimittelentwicklung

    Article • January 2024, Springer Science + Business Media

    Misbahuddin Rafeeq, Dr Shaban Ahmad

  22. Deciphering the influenza neuraminidase inhibitory potential of naturally occurring biflavonoids: An in silico approach

    Article • Open Chemistry, January 2024, De Gruyter

    Dr Shaban Ahmad

  23. Application of machine learning–based approaches in stem cell research

    Article • January 2024, Elsevier

    Dr Shaban Ahmad

  24. Artificial Bee Colony Algorithms in Gene Expression Studies: A Case Study

    Article • January 2024, Springer Science + Business Media

    Dr Shaban Ahmad

  25. Deep learning in computer-aided drug design: a case study

    Article • January 2024, Elsevier

    Dr Shaban Ahmad

  26. Generative AI in Drug Designing: Current State-of-the-Art and Perspectives

    Article • January 2024, Springer Science + Business Media

    Dr Shaban Ahmad

  27. Investigating the multitargeted anti-diabetic potential of cucurbitane-type triterpenoid from Momordica charantia : an LC-MS, docking-based MM\GBSA and MD simulation study

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

    Dr Shaban Ahmad

  28. In-silico and in-vitro study reveals ziprasidone as a potential aromatase inhibitor against breast carcinoma

    Article • Scientific Reports, October 2023, Springer Science + Business Media

    Dr Shaban Ahmad

  29. Synthesis, single crystal, TD-DFT, molecular dynamics simulation and DNA binding studies of carbothioamide analog

    Article • Journal of Molecular Structure, September 2023, Elsevier

    Dr Shaban Ahmad

  30. Structural–functional analysis and molecular characterization of arsenate reductase from Enterobacter cloacae RSC3 for arsenic biotransformation

    Article • 3 Biotech, August 2023, Springer Science + Business Media

    Dr Shaban Ahmad

  31. Computational screening and MM/GBSA-based MD simulation studies reveal the high binding potential of FDA-approved drugs against Cutibacterium acnes sialidase

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

    Dr Shaban Ahmad

  32. Structure-Based Design of Novel MAO-B Inhibitors: A Review

    Article • Molecules, June 2023, MDPI AG

    Dr Shaban Ahmad

  33. Comparative genomic assessment of members of genus Tenacibaculum: an exploratory study

    Article • Molecular Genetics and Genomics, May 2023, Springer Science + Business Media

    Dr Shaban Ahmad

  34. Multisampling-based docking reveals Imidazolidinyl urea as a multitargeted inhibitor for lung cancer: an optimisation followed multi-simulation and in-vitro study

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

    Dr Shaban Ahmad

  35. Identification of 5-nitroindazole as a multitargeted inhibitor for CDK and transferase kinase in lung cancer: a multisampling algorithm-based structural study

    Article • Molecular Diversity, April 2023, Springer Science + Business Media

    Dr Shaban Ahmad

  36. Structure-based virtual screening, molecular docking, molecular dynamics simulation, and metabolic reactivity studies of quinazoline derivatives for their anti-EGFR activity against tumor angiogenesis

    Article • Current Medicinal Chemistry, March 2023, Bentham Science Publishers

    Dr Shaban Ahmad

  37. Multialgorithm-Based Docking Reveals Imidazolidinyl Urea as a Multitargeted Inhibitor for Lung Cancer

    Article • March 2023, MDPI AG

    Dr Shaban Ahmad

  38. Comprehensive Computational Studies of Naturally Occurring Kuguacins as Antidiabetic Agents by Targeting Visfatin

    Article • Chemistry Africa, January 2023, Springer Science + Business Media

    Dr Shaban Ahmad

  39. Therapeutic Protein-Based Vaccines

    Article • January 2023, Springer Science + Business Media

    Dr Shaban Ahmad

  40. Nanoinformatics and nanomodeling: Recent developments in computational nanodrug design and delivery systems

    Article • January 2023, Elsevier

    Dr Shaban Ahmad

  41. Design, synthesis, X-ray crystal structures, anticancer, DNA binding, and molecular modelling studies of pyrazole–pyrazoline hybrid derivatives

    Article • RSC Advances, January 2023, Royal Society of Chemistry

    Dr Shaban Ahmad

  42. Natural Product-Based Drug Designing for Treatment of Human Parasitic Diseases

    Article • January 2023, Springer Science + Business Media

    Dr Shaban Ahmad

  43. In-silico analysis reveals Quinic acid as a multitargeted inhibitor against Cervical Cancer

    Article • Journal of Biomolecular Structure and Dynamics, November 2022, Taylor & Francis

    Dr Shaban Ahmad

  44. Consequential Innovations in Nature-Inspired Intelligent Computing Techniques for Biomarkers and Potential Therapeutics Identification

    Article • November 2022, Springer Science + Business Media

    Dr Shaban Ahmad, Misbahuddin Rafeeq

  45. Illustrious Implications of Nature-Inspired Computing Methods in Therapeutics and Computer-Aided Drug Design

    Article • November 2022, Springer Science + Business Media

    Dr Shaban Ahmad, Misbahuddin Rafeeq

  46. SARS-CoV-2 Variants Show a Gradual Declining Pathogenicity and Pro-Inflammatory Cytokine Stimulation, an Increasing Antigenic and Anti-Inflammatory Cytokine Induction, and Rising Structural Protein Instability: A Minimal Number Genome-Based Approach

    Article • Inflammation, October 2022, Springer Science + Business Media

    Dr Shaban Ahmad

  47. Comparative insight into rice chloroplasts genome: mutational phylogenomics reveals Echinochloa oryzicola as the ongoing progenitor of rice

    Article • Genetic Resources and Crop Evolution, September 2022, Springer Science + Business Media

    Dr Shaban Ahmad

  48. In-silico and in-vitro study reveals Ziprasidone as a potential aromatase inhibitor against breast carcinoma

    Article • September 2022, Authorea, Inc.

    Dr Shaban Ahmad

  49. Macrophage-Targeted Punicalagin Nanoengineering to Alleviate Methotrexate-Induced Neutropenia: A Molecular Docking, DFT, and MD Simulation Analysis

    Article • Molecules, September 2022, MDPI AG

    Dr Shaban Ahmad

  50. Unveiling the multitargeted potential of N-(4-Aminobutanoyl)-S-(4-methoxybenzyl)-L-cysteinylglycine (NSL-CG) against SARS CoV-2: a virtual screening and molecular dynamics simulation study

    Article • Journal of Biomolecular Structure and Dynamics, August 2022, Taylor & Francis

    Dr Shaban Ahmad

  51. In silico Analysis of ACE2 Receptor to Find Potential Herbal Drugs in COVID-19 Associated Neurological Dysfunctions

    Article • Natural Product Communications, August 2022, SAGE Publications

    Dr Shaban Ahmad

  52. In-Silico Screening and Molecular Dynamics Simulation of Drug Bank Experimental Compounds against SARS-CoV-2

    Article • Molecules, July 2022, MDPI AG

    Dr Shaban Ahmad

  53. Multitargeted Molecular Dynamic Understanding of Butoxypheser Against SARS-CoV-2: An in Silico Study

    Article • Natural Product Communications, July 2022, SAGE Publications

    Dr Shaban Ahmad

  54. Reporting dinaciclib and theodrenaline as a multitargeted inhibitor against SARS-CoV-2: anin-silicostudy

    Article • Journal of Biomolecular Structure and Dynamics, April 2022, Taylor & Francis

    Dr Shaban Ahmad, Misbahuddin Rafeeq

  55. Hemi-Babim and Fenoterol as Potential Inhibitors of MPro and Papain-like Protease against SARS-CoV-2: An In-Silico Study

    Article • Medicina, April 2022, MDPI AG

    Dr Shaban Ahmad

  56. Molecular dynamics simulation and docking analysis of NF-κB protein binding with sulindac acid

    Article • Bioinformation, March 2022, Biomedical Informatics

    Dr Shaban Ahmad, Akshay Uttarkar

  57. Antiviral Potential of Indian Medicinal Plants Against Influenza and SARS-CoV: A Systematic Review

    Article • Natural Product Communications, March 2022, SAGE Publications

    Dr Shaban Ahmad

  58. Predictive modeling and therapeutic repurposing of natural compounds against the receptor-binding domain of SARS-CoV-2

    Article • Journal of Biomolecular Structure and Dynamics, January 2022, Taylor & Francis

    Dr Shaban Ahmad

  59. Fundamentals of molecular modeling in drug design

    Article • January 2022, Elsevier

    Dr Shaban Ahmad

  60. The Incipient Role of Computational Intelligence in Oncology: Drug Designing, Discovery, and Development

    Article • January 2022, Springer Science + Business Media

    Dr Shaban Ahmad

  61. Correction to: Novel Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV2) and Other Coronaviruses: A Genome-wide Comparative Annotation and Analysis

    Article • Molecular and Cellular Biochemistry, December 2021, Springer Science + Business Media

    Dr Shaban Ahmad

  62. Clinical Applications of Next-Generation Sequence Analysis in Acute Myelogenous Leukemia

    Article • April 2021, Taylor & Francis

    Dr Shaban Ahmad

  63. Novel Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV2) and Other Coronaviruses: A Genome-wide Comparative Annotation and Analysis

    Article • Molecular and Cellular Biochemistry, February 2021, Springer Science + Business Media

    Dr Shaban Ahmad

  64. Mitogen-Activated Protein Kinase, Plants, and Heat Stress

    Article • January 2021, Springer Science + Business Media

    Dr Shaban Ahmad

  65. Exosomes as an emerging nanoplatform for functional therapeutics

    Article • January 2021, Elsevier

    Dr Shaban Ahmad

  66. From molecules to patients: the clinical applications of biological databases and electronic health records

    Article • January 2021, Elsevier

    Dr Shaban Ahmad

  67. A Review on Predictive Systems and Data Models for COVID-19

    Article • October 2020, Springer Science + Business Media

    Dr Shaban Ahmad

  68. Mobile Technology Solution for COVID-19: Surveillance and Prevention

    Article • October 2020, Springer Science + Business Media

    Dr Shaban Ahmad

  69. Probing the effect of a plus 1bp frameshift mutation in protein-DNA interface of domestication gene, NAMB1, in wheat

    Article • Journal of Biomolecular Structure and Dynamics, October 2019, Taylor & Francis

    Dr Tanushri Kaul, Dr Shaban Ahmad