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Ahmad, S., Raza, K. (2025). Deep-Ensemble Learning reveals potential BioAssays against Lung Cancer and probing their Multitargeted potency with WaterMap, DFT, MD Simulation, and MMGBSA Studies. Submitted to Nature- Machine Intelligence (NATMACHINTELL-A24082662). [Q1, IF: 18.8].
Bano, N., Ahmad, S., Raza, K. (2025). DeepEntXAI: A CNN-LSTM and Hybrid, LIME-Based Explainable Framework for Enterobacteriaceae Drug Activity Classification and Efficacy Prediction. Submitted in (CIBM-D-24-06110). [Q1, IF: 7].
Khzem, A., Al., Ahmad, S. (2025). Indenopyrazole as a Multitargeted Inhibitor of Lung Cancer Growth and Signalling Proteins: Validation via Docking, MMGBSA, DFT, WaterMap, MD Simulations, and Binding Free Energy. Journal of Pharmaceutical Innovation. (5b8e654a-6cff-4f34-beec-f94b007e29ef) [Q2, IF: 2.8].
Ahmad, S., Bano, N., Raza, K. (2025). Blind vs LigSite Docking Identifies Oxanthrazole as a Top Multitargeted Lung Cancer Inhibitor from PubChem BioAssays. Elsevier- International Journal of Biological Macromolecules (IJBIOMAC-D-25-04108R1). [Q1, IF: 8.2].
Shah, S. N. A., Ahmad, S., Parveen, R. (2025). LUNGXAI: A Deep Learning Framework with LIME-based Interpretability for Gene Expression and Classification. Submitted in Elsevier- Information Fusion (INFFUS-D-25-02490) [Q1, IF: 14.8].
Karwasra, R., Bano, N., Ahmad, S., Singh, S., Khanna, K., Sharma, N., Raza, K., Verma, S. (2025). Development, characterisation and gamma scintigraphy study of G-CSF loaded engineered PLGA polymeric nanoparticles: a targeting approach. Nature- Scientific Reports. (35290ad1-f21c-4e45-85aa-6b71cffaa886). [Q1, IF: 4.6].
Published (Year-wise)
2025
Ahmad, S., Raza, K. (2025). Evaluating the Polypharmacological Potential of Cosmetic Preservative Imidurea Against Lung Cancer-Associated EGFR, CDK2, STAT3, BCL2, p53, and ABCB1 Proteins. Elsevier- International Journal of Biological Macromolecules. https://doi.org/10.1016/j.ijbiomac.2025.146175 [Q1, IF: 8.5].
Ahmad, S., Shah, S. N. A., Parveen, R., Raza, K. (2025). Machine Learning for Genomic Profiling and Drug Discovery in Personalised Lung Cancer Therapeutics. T & F- Journal of Drug Targeting. http://doi.org/10.1080/1061186X.2025.2530656 [Q1, IF: 4.5].
Khzem, A., Al., Ahmad, S. (2025). Correction: Integrative computational approaches identify haptoglobin inhibitors to modulate erythrocyte sedimentation rate in trauma-linked inflammatory and haematological malignancies. Frontiers in Chemistry - Theoretical and Computational Chemistry. https://doi.org/10.3389/fchem.2025.1662748 [Q1, IF: 3.8].
Bano, N., Ahmad, S., Gupta, D., Raza, K. (2025). FDA-approved Levophed as an alternative multitargeted therapeutic against cervical cancer transferase, cell cycle, and regulatory proteins. Elsevier- Computers in Biology and Medicine. https://doi.org/10.1016/j.compbiomed.2025.110163 [Q1, IF: 7].
Ahmad, S., Kumar, N., Gautam, H. K., Raza, K. (2025). 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. Elsevier- International Journal of Biological Macromolecules. https://doi.org/10.1016/j.ijbiomac.2025.142343. [Q1, IF: 8.2].
Khzem, A., Al., Ahmad, S. (2025). Integrative Computational Approaches Identify Haptoglobin Inhibitors to Modulate Erythrocyte Sedimentation Rate in Trauma-Linked Inflammatory and Haematological Malignancies. Frontiers in Chemistry - Theoretical and Computational Chemistry. https://doi.org/10.3389/fchem.2025.1611972 [Q1, IF: 3.8].
Ahmad, S., Bano, N., Raza, K. (2025). Evaluating the polypharmacological potency of FEDPN from ChEMBL BioAssays against lung cancer EGFR, ALK, TrkA and KRAS Proteins. Elsevier- International Journal of Biological Macromolecules. https://doi.org/10.1016/j.ijbiomac.2025.141703. [Q1, IF: 8.2].
Ahmad, S., Bano, N., Raza, K. (2025). RCSB Protein Data Bank: Revolutionising Drug Discovery and Design for Over Five Decades. TMR Publishing Group- Medical Data Mining. https://doi.org/10.53388/MDM202508008. [Q4, IF: NA].
Singh, AP., Ahmad, S., Roy, A., Raza, K., Gautam, HK. (2024). Investigating the Inhibitory Effects of Paliperidone on RAGEs: Docking, DFT, MD Simulations, MMPBSA, MTT, Apoptosis, and Immunoblotting Studies. MDPI- International Journal of Molecular Sciences. https://doi.org/10.3390/ijms26031060 [Q1, IF: 4.9].
Zhang, J., Gangwar, S., Bano, B., Ahmad, S., Alqahtani, MS., Raza, K. (2024). Probing the Role of Coniferin and Tetrahydrocurcumin from Traditional Chinese Medicine against PSAT1 in Early-Stage Ovarian Cancer. Plos-PLoS ONE. http://dx.doi.org/10.1371/journal.pone.0313585 [Q1, IF: 3.3].
Kumar, A., ... Ahmad, S., & Mishra, V. (2024). Molecular Dynamics Simulation and Docking Studies Reveal Inhibition of NF-kB Signalling as a Promising Therapeutic Drug Target for Reduction in Cytokine Storms. Nature- Scientific Reports. http://dx.doi.org/10.1038/s41598-024-78411-5 [Q1, IF: 4.6].
2024
Ahmad, S., Bano, N., Khanna, K., Gupta, D., Raza, K. (2024). Reporting multitargeted potency of Tiaprofenic acid against lung cancer: Molecular fingerprinting, MD simulation, and MTT-based cell viability assay studies. Elsevier- International Journal of Biological Macromolecules. http://dx.doi.org/10.1016/j.ijbiomac.2024.133872 [Q1, IF: 8.2]. (PhD thesis Work).
Singh, N., Kumar, P., Ahmad, S., Gupta, J., Raza, K., Hashmi, A. A. (2024). 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. Elsevier- Journal of Molecular Structure. https://doi.org/10.1016/j.molstruc.2024.139874 [Q1, IF: 4.0].
Ahmad, S., Singh, A.P., Bano, N., Raza, R., Singh, J., Medigeshi, G.R., Pandey, R., Gautam, H.K. (2024). 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. Elsevier- International Journal of Biological Macromolecules. http://dx.doi.org/10.1016/j.ijbiomac.2024.132332 [Q1, IF: 8.2].
Faloye, K.O., Ahmad, S., Oyasowo, O.T., Shalom, E. O., Bano, N., Olanudun, E. A., Kelani, T. O., Aliyu, H. E., Raza, K., Makinde, B. I., Alanzi, A. R. (2024). Deciphering the influenza neuraminidase inhibitory potential of naturally occurring biflavonoids: An in silico approach. De Gruyter- Open Chemistry. https://doi.org/10.1515/chem-2024-0053 [Q3, IF: 2.1].
Ahmad, S. (2024). Meet the Executive Guest Editor Mini-Reviews in Medicinal Chemistry (Shaban Ahmad). Bentham Science- Mini-Reviews in Medicinal Chemistry. http://dx.doi.org/10.2174/138955752413240422155139 [Q2, IF: 3.8].
Noori, R., Bano, N., Ahmad, S., Mirza, K., Mazumder, J.A., Parwez, M., Raza, K., Manzoor, N., Sardar, M. (2024). Microbial biofilm inhibition using magnetic cross-linked polyphenol oxidase aggregates. ACS- Applied Bio Materials. http://dx.doi.org/10.1021/acsabm.4c00175 [Q1, IF: 4.7].
Ahmad, S., Raza, K. (2023). An Extensive Review on Lung Cancer Therapeutics Using Machine Learning Techniques: State-of-the-art and Perspectives. T & F- Journal of Drug Targeting. https://doi.org/10.1080/1061186X.2024.2347358 [Q1, IF: 4.5] (PhD thesis Work).
Rana, M., Ahmedi, S., Mehandi, R., Ahmad, S., Fatima, T., Raza, K. and Manzoor, N. (2024). 2-hydrazinobenzothiazole based derivatives: Synthesis, characterization, antifungal, DNA binding and molecular modelling approaches. Elsevier- Journal of Molecular Structure, p.138051.https://doi.org/10.1016/j.molstruc.2024.138051 [Q2, IF: 3.841].
2023
Ahmad, S., Gautam, H., Singh, V., Raza, K. (2023). Multisampling-based docking reveals Imidazolidinyl urea as a multitargeted inhibitor for Lung Cancer: An optimisation followed multi-simulation and in-vitro study. T & F- Journal of Biomolecular Structure and Dynamics. https://doi.org/10.1080/07391102.2023.2209673 [Q1, IF: 5.235] (PhD thesis Work).
Sahu, A., Ahmad, S., Imtiyaz, K., Kumaran, A.K., Islam, M., Raza, K., Easwaran, M., Kunnath, A.K., Rizvi, M.A., Verma, S. (2023). In-silico and in-vitro study reveals ziprasidone as a potential aromatase inhibitor against breast carcinoma. Nature- Scientific Reports. https://doi.org/10.1038/s41598-023-43789-1 [Q1, IF: 4.6].
Famuyiwa, S.O.*, Ahmad, S.*, Olufolabo, O. K., Olanudun, E.A., Bano, N., Oguntimehin, S. A., Adesida, S. A., Oyelekan, E.I., Raza, K., Faloye, K.O. (2023). Investigating the multitargeted anti-diabetic potential of cucurbitane-type triterpenoid from Momordica charantia: An LC-MS, docking-based MM\GBSA and MD Simulation Study. T & F- Journal of Biomolecular Structure and Dynamics. https://doi.org/10.1080/07391102.2023.2291174 [Q1, IF: 5.235]
Ahmad, S., Raza, K. (2023). Identification of 5‑nitroindazole as a multitargeted inhibitor for CDK and transferase kinase in lung cancer: a multisampling algorithm‑based structural study. Springer- Molecular Diversity. https://doi.org/10.1007/s11030-023-10648-0 [Q3, IF: 3.364] (PhD thesis Work).
Rana, M., Hungyo, H., Parashar, P., Ahmad, S., Mehandi, R., Tandon, V., Raza, K., Assiri, M., Ali, T., El-Bahy, Z., Rahisuddin (2023). Design, synthesis, X-ray crystal structures, anticancer, DNA binding and modelling studies of pyrazole–pyrazoline derivatives. RSC-Advances. https://doi.org/10.1039/d3ra04873j [Q2, IF: 3.9].
Bhati, R., Nigam, A., Ahmad, S., Raza, K., Singh, R. (2023). Structural-functional analysis and Molecular characterisation of arsenate reductase from Enterobacter cloacae RSC3 for arsenic biotransformation. Springer- 3-Biotech. https://doi.org/10.1007/s13205-023-03730-9 [Q2, IF: 2.8].
Singh, AP., Ahmad, S., Raza, K., Gautam, HK., (2023). Computational screening and MM\GBSA-based MD simulation studies reveal the high binding potential of FDA-approved drugs against Cutibacterium acnes Sialidase. T & F- Journal of Biomolecular Structure and Dynamics. http://dx.doi.org/10.1080/07391102.2023.2242950 [Q1, IF: 5.235]
Mateev, E., Georgieva, M., Mateeva, A., Zlatkov, A., Ahmad, S., Raza, K., Azevedo, V., Barh, D. (2023). Structure-Based Design of Novel MAO-B Inhibitors: A Review. MDPI- Molecules. https://doi.org/10.3390/molecules28124814 [Q1, IF: 4.927].
Rohit, S., Ahmad, S., Raza, K. (2023). Comparative genomic assessment of members of Genus Tenacibaculum: An exploratory study. Springer- Molecular Genetics and Genomics. https://doi.org/10.1007/s00438-023-02031-3 [Q2, IF: 2.980].
Rana, M., Ahmedi, S., Fatima, A., Ahmad, S., Nouman, Siddiqui, N., Raza, K., Manzoor, N., Javed, S., Rahisuddin, (2023). Synthesis, Single crystal, TD-DFT, Molecular Dynamics Simulation and DNA binding studies of Carbothioamide Analog. Elsevier- Journal of Molecular Structure. https://doi.org/10.1016/j.molstruc.2023.135701 [Q2, IF: 3.841].
Shah, AA., Ahmad, S., Yadav, MK., Raza, K., Kamal, MA., Akhtar, S. (2023). Structure-based virtual screening, molecular docking, molecular dynamics simulation, and metabolic reactivity studies of quinazoline derivatives for their anti-EGFR activity against tumour angiogenesis. Bentham Science- Current Medicinal Chemistry. https://doi.org/10.2174/0929867330666230309143711 [Q1, IF: 4.740].
Famuyiwa, S.O., Ahmad, S., Fakola, E.G., Olusola, A.J., Adesida, S.A., Obagunle, F.A., Raza, K., Ugwo, J. P., Oyelekan, E.I., Faloye, K.O. (2023). Comprehensive Computational Studies of Naturally Occurring Kuguacins as Antidiabetic Agents by Targeting Visfatin. Springer- Chemistry Africa. http://dx.doi.org/10.1007/s42250-023-00604-8 [Q3, ESCI].
2022
Yadav, M. K., Ahmad, S., Raza, K., Kumar, S., Eswaran, M., & Pasha, K. M. (2022). Predictive modelling and therapeutic repurposing of natural compounds against the receptor-binding domain of SARS-CoV-2. T & F- Journal of Biomolecular Structure and Dynamics. https://doi.org/10.1080/07391102.2021.2021993 [Q1, IF: 5.235].
Tarique, M., Ahmad, S., Malik, A., Ahmad, I., Saeed, M., Almatroudi, A., ... & Al‑Saleh, Y. (2022). Correction to: Novel Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV2) and Other Coronaviruses: A Genome-wide Comparative Annotation and Analysis. Molecular and Cellular Biochemistry, 477(2), 645. https://doi.org/10.1007/s11010-021-04317-9 [Q2, IF: 3.396].
Barh, D., Tiwari, S., Gomes, L. G. R., Pinto, C. A. H. R., Andrade, B. S., Ahmad, S., Aljabali, A. A. A., Alzahrani, A. J., Banjer, A. J., Hassan, S.K., Tambuwala, M., Redwan E. M., Raza, K., Góes‑Neto, A., Sabino‑Silva, R., Lundstrom, K., Uversky, V. N., Azevedo, V., Tambuwala, M. M. (2022). 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. Springer- Inflammation. https://doi.org/10.1007/s10753-022-01734-w [Q2, IF: 4.657].
Ahmad, S., Chitakara, P., Kaul, T., Raza, K. (2022). Comparative insight into Rice chloroplasts genome: Mutational Phylogenomics reveals Echinochloa oryzicola as the ongoing progenitor of rice. Springer- Genetic Resources and Crop Evolution. https://doi.org/10.1007/s10722-022-01471-x [Q2, IF: 1.876].
Karwasra, R., Ahmad, S.*, Bano, N., Qazi, S., Raza, K., Singh, S., Varma, S. (2022). Macrophage-Targeted Punicalagin Nanoengineering to Alleviate Methotrexate-Induced Neutropenia: A Molecular Docking, DFT, and MD Simulation Analysis. MDPI- Molecules. https://doi.org/10.3390/molecules27186034 [Q1, IF: 4.927].
Ahmad, S., Sayeed, S., Bano, N., Sheikh, K., Raza, K. (2022). In silico analysis reveals Quinic acid as a multitargeted inhibitor against Cervical Cancer. T & F- Journal of Biomolecular Structure and Dynamics. https://doi.org/10.1080/07391102.2022.2146202 [Q1, IF: 5.235].
Ahmad, S., Bano, N., Qazi, S., Yadav, M.K., Ahmad, N., Raza, K. (2022). Multitargeted molecular dynamic understanding of Butoxypheser against SARS-CoV-2: An in-silico study. SAGE-Natural Product Communications. https://doi.org/10.1177/1934578X221115499 [Q3, IF: 1.496].
Ahmad, S., Pasha, K. M., Raza, K., Rafeeq, M. M., Habib, A. H., Eswaran, M., & Yadav, M. K. (2022). Reporting dinaciclib and theodrenaline as a multitargeted inhibitor against SARS-CoV-2: an in-silico study. T & F- Journal of Biomolecular Structure and Dynamics. https://doi.org/10.1080/07391102.2022.2060308 [Q1, IF: 5.235].
Alturki, N. A., Mashraqi, M. M., Alzamami, A., Alghamdi, Y. S., Alharthi, A. A., Asiri, S. A., Ahmad, S., & Alshamrani, S. (2022). In-Silico Screening and Molecular Dynamics Simulation of Drug Bank Experimental Compounds against SARS-CoV-2. MDPI- Molecules. https://doi.org/10.3390/molecules27144391 [Q1, IF: 4.927].
Youssef, S. A., Mashraqi, M. M. Alzamami, A., Alturki, N. A., Ahmad, S., Alharthi, A. A., Alshamrani, S., & Asiri, S. A. (2022) 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. T & F- Journal of Biomolecular Structure and Dynamics. https://doi.org/10.1080/07391102.2022.2110158 [Q1, IF: 5.235].
Alzamami, A., Alturki, N. A., Alghamdi, Y. S., Ahmad, S., Alshamrani, S., Asiri, S. A., & Mashraqi, M. M. (2022). Hemi-Babim and Fenoterol as Potential Inhibitors of MPro and Papain-like Protease against SARS-CoV-2: An In-Silico Study. MDPI- Medicina. https://doi.org/10.3390/medicina58040515 [Q2, IF: 2.948].
Hou, J., Bhat, A.M., Ahmad, S., Raza, K., Qazi, S., (2022) In silico analysis of ACE2 receptor to find potential herbal drugs in COVID-19 associated neurological dysfunctions. SAGE- Natural Product Communications. https://doi.org/10.1177/1934578X221118549 [Q3, IF: 1.496].
Ahmad, S., Bhanu, P., Kumar, J., Pathak, R.K., Mallick, D., Uttarkar, A., Niranjan, V., & Mishra, V. (2022). Molecular dynamics simulation and docking analysis of NF-kB protein binding with sulindac acid. Bioinformation. https://doi.org/10.6026%2F97320630018170 [Q4, ESCI].
Khuntia, B. K., Sharma, V., Wadhawan, M., Chhabra, V., Kidambi, B., Rathore, S., Agrawal, A., Ram, A., Qazi, S., & Ahmad, S. (2022). Antiviral Potential of Indian Medicinal Plants Against Influenza and SARS-CoV: A Systematic Review. SAGE- Natural Product Communications. http://dx.doi.org/10.1177/1934578X221086988 [Q3, IF: 1.496].
2021
Tarique, M., Ahmad, S., Malik, A., Ahmad, I., Saeed, M., Almatroudi, A., Qadah, T., Murad, M. A., Mashraqi, M., & Alam, Q. (2021). Novel severe acute respiratory syndrome coronavirus 2 (SARS-CoV2) and other coronaviruses: a genome-wide comparative annotation and analysis. Springer- Molecular and Cellular Biochemistry. https://doi.org/10.1007/s11010-020-04027-8 [Q2, IF: 3.396].
2020
Pathak, N., Prajneshu, M., Ahmad, S., Kumar, L., Bhaduri, A., Dhandapani, A., Sharma, O.P. (2020). Phytochemical Analysis and Antifungal Activity of Weed Extracts against Rhizoctonia Root Rot in Buckwheat (Fagopyrum tataricum). Biopesticide International. https://doi.org/02196.2020.16.125 [Q4, IF: 0.598].
2019
Kaul, T., Eswaran, M., Ahmad, S., Thangaraj, A., Jain, R., Kaul, R., Raman, N.M. and Bharti, J. (2019). Probing the effect of a plus 1bp frameshift mutation in protein-DNA interface of domestication gene, NAMB1, in wheat. T & F- Journal of Biomolecular Structure and Dynamics. https://doi.org/10.1080/07391102.2019.1680435 [Q1, IF: 5.235].
*Equal to the first author