Research Publications
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].
Ahmad, S., Singh, AP., Bano, N., Raza, R., Singh, J., Medigeshi, GR., Pandey, R., Gautam, HK., (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 JA., 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, AK., Islam, M., Raza, K., Easwaran, M., Kunnath, AK., Rizvi, MA., 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 modeling 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 KM, 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, CA. H. R., Andrade, B. S., Ahmad, S., Aljabali, A. A. A., Alzahrani, A. J., Banjer, A. J., Hassan, SK., 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, MK., 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 KM, 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, AM., 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