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Chai Xin Yu, Jian Wei Tan, Kamal Rullah, Syahrul Imran & Chau Ling Tham. (2023) Insight parameter drug design for human β-tryptase inhibition integrated molecular docking, QSAR, molecular dynamics simulation, and pharmacophore modelling studies of α-keto-[1,2,4]-oxadiazoles. Journal of Biomolecular Structure and Dynamics 41:22, pages 12978-12996.
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Disha Tewari, Kalpana Rawat, Amisha Bisht, Mohammad Ali Abdullah Almoyad, Shadma Wahab, Subhash Chandra & Veena Pande. (2023) Screening of potential inhibitors of Leishmania major N-myristoyltransferase from Azadirachta indica phytochemicals for leishmaniasis drug discovery by molecular docking, molecular dynamics simulation and density functional theory methods. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-18.
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Abd. Kakhar Umar, Dhritiman Roy, Mohnad Abdalla, Yosra Modafer, Nawal Al-Hoshani, Han Yu & James H. Zothantluanga. (2023) In-silico screening of Acacia pennata and Bridelia retusa reveals pinocembrin-7-O-β-D-glucopyranoside as a promising β-lactamase inhibitor to combat antibiotic resistance. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-13.
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Suvathika Gnanaselvan, Sangilimuthu Alagar Yadav & Sowmya Priya Manoharan. (2023) Structure-based virtual screening of anti-breast cancer compounds from Artemisia absinthium—insights through molecular docking, pharmacokinetics, and molecular dynamic simulations. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-19.
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Arif Jamal Siddiqui, Sadaf Jahan, Mitesh Patel, Abdelmushin Abdelgadir, Wael Alturaiki, Fevzi Bardakci, Manojkumar Sachidanandan, Riadh Badraoui, Mejdi Snoussi & Mohd Adnan. (2023) Identifying novel and potent inhibitors of EGFR protein for the drug development against the breast cancer. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-13.
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Abhilasha Sharma, Jaykant Vora, Dhaval Patel, Sonam Sinha, Prakash C. Jha & Neeta Shrivastava. (2022) Identification of natural inhibitors against prime targets of SARS-CoV-2 using molecular docking, molecular dynamics simulation and MM-PBSA approaches. Journal of Biomolecular Structure and Dynamics 40:7, pages 3296-3311.
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Iqrar Ahmad, Matin Shaikh, Sanjay Surana, Arabinda Ghosh & Harun Patel. (2022) p38α MAP kinase inhibitors to overcome EGFR tertiary C797S point mutation associated with osimertinib in non-small cell lung cancer (NSCLC): emergence of fourth-generation EGFR inhibitor. Journal of Biomolecular Structure and Dynamics 40:7, pages 3046-3059.
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Palanisamy Prakash, Durairaj Vijayasarathi, Kuppusamy Selvam, Sengodan Karthi & Rengarajan Manivasagaperumal. (2021) Pharmacore maping based on docking, ADME/toxicity, virtual screening on 3,5-dimethyl-1,3,4-hexanetriol and dodecanoic acid derivates for anticancer inhibitors. Journal of Biomolecular Structure and Dynamics 39:12, pages 4490-4500.
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Ivan Yu. Torshin, Vladimir A. Namiot, Natalia G. Esipova & Vladimir G. Tumanyan. (2021) Numeric analysis of reversibility of classic movement equations and constructive criteria of estimating quality of molecular dynamic simulations. Journal of Biomolecular Structure and Dynamics 39:11, pages 4066-4076.
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Vasudevan Saranya, Ramachandran Radhika, Ramasamy Shankar & Subramaniam Vijayakumar. (2021) In silico studies of the inhibition mechanism of dengue with papain. Journal of Biomolecular Structure and Dynamics 39:6, pages 1912-1927.
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Vivek Dhar Dwivedi, Shiv Bharadwaj, Sumbul Afroz, Nooruddin Khan, Mairaj Ahmed Ansari, Umesh Yadava, Ramesh Chandra Tripathi, Indra Prasad Tripathi, Sarad Kumar Mishra & Sang Gu Kang. (2021) Anti-dengue infectivity evaluation of bioflavonoid from Azadirachta indica by dengue virus serine protease inhibition. Journal of Biomolecular Structure and Dynamics 39:4, pages 1417-1430.
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Goverdhan Lanka, Darakhshan Begum, Suvankar Banerjee, Nilanjan Adhikari, Yogeeswari P & Balaram Ghosh. (2023) Pharmacophore-based virtual screening, 3D QSAR, Docking, ADMET, and MD simulation studies: An in silico perspective for the identification of new potential HDAC3 inhibitors. Computers in Biology and Medicine 166, pages 107481.
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Anish Nag, Adhiraj Dasgupta, Sutirtha Sengupta, Tapan Kumar Lai & Krishnendu Acharya. (2023) An in-silico pharmacophore-based molecular docking study to evaluate the inhibitory potentials of novel fungal triterpenoid Astrakurkurone analogues against a hypothetical mutated main protease of SARS-CoV-2 virus. Computers in Biology and Medicine 152, pages 106433.
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Showkat Ahmad Mir, Ganesh Chandra Dash, Rajesh Kumar Meher, Prajna Parimita Mohanta, Kumar Sambhav Chopdar, Pranab Kishor Mohapatra, Iswar Baitharu, Ajaya Kumar Behera, Mukesh Kumar Raval & Binata Nayak. (2022) In Silico and In Vitro Evaluations of Fluorophoric Thiazolo-[2,3-b]quinazolinones as Anti-cancer Agents Targeting EGFR-TKD. Applied Biochemistry and Biotechnology 194:10, pages 4292-4318.
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Upala Dasmahapatra, Chitluri Kiran Kumar, Soumyadip Das, Prathima Thimma Subramanian, Poornimaa Murali, Arnold Emerson Isaac, Karuppasamy Ramanathan, Balamurali MM & Kaushik Chanda. (2022) In-silico molecular modelling, MM/GBSA binding free energy and molecular dynamics simulation study of novel pyrido fused imidazo[4,5-c]quinolines as potential anti-tumor agents. Frontiers in Chemistry 10.
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Bibek Raj Bhattarai, Bikash Adhikari, Saroj Basnet, Asmita Shrestha, Rishab Marahatha, Babita Aryal, Binod Rayamajhee, Pramod Poudel & Niranjan Parajuli. (2022) In Silico Elucidation of Potent Inhibitors from Natural Products for Nonstructural Proteins of Dengue Virus. Journal of Chemistry 2022, pages 1-12.
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Jenifer Mallavarpu Ambrose, Malathi Kullappan, Shankargouda Patil, Khalid J. Alzahrani, Hamsa Jameel Banjer, Fadi S. I. Qashqari, A. Thirumal Raj, Shilpa Bhandi, Vishnu Priya Veeraraghavan, Selvaraj Jayaraman, Durairaj Sekar, Alok Agarwal, Korla Swapnavahini & Surapaneni Krishna Mohan. (2022) Plant-Derived Antiviral Compounds as Potential Entry Inhibitors against Spike Protein of SARS-CoV-2 Wild-Type and Delta Variant: An Integrative in SilicoApproach. Molecules 27:6, pages 1773.
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Simeon Kayowa Olatunde, Elijah Kolawole Oladipo & Joshua Babatunde Owolabi. (2022) Designing a novel in-silico multi-epitope vaccine against penicillin-binding protein 2A in Staphylococcus aureus. Informatics in Medicine Unlocked 33, pages 101080.
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Mahamudul Hasan, Md. Mukthar Mia, Shahab Uddin Munna, Md. Mowdudul Hasan Talha & Kanon Das. (2022) Seawater fungi-derived compound screening to identify novel small molecules against dengue virus NS5 methyltransferase and NS2B/NS3 protease. Informatics in Medicine Unlocked 30, pages 100932.
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Miah Roney, AKM Moyeenul Huq, Kamal Rullah, Hazrulrizawati Abd Hamid, Syahrul Imran, Md. Alimul Islam & Mohd Fadhlizil Fasihi Mohd Aluwi. (2021) Virtual Screening-Based Identification of Potent DENV-3 RdRp Protease Inhibitors via In-House Usnic Acid Derivative Database. Journal of Computational Biophysics and Chemistry 20:08, pages 797-814.
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Shovonlal Bhowmick, Siham A. Alissa, Saikh Mohammad Wabaidur, Rupesh V. Chikhale & Md Ataul Islam. (2020) Structure‐guided screening of chemical database to identify NS3‐NS2B inhibitors for effective therapeutic application in dengue infection. Journal of Molecular Recognition 33:7.
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Jaykant Vora, Mohd Athar, Sonam Sinha, Prakash C. Jha & Neeta Shrivastava. (2020) Binding Insight of Anti-HIV Phytocompounds with Prime Targets of HIV: A Molecular Dynamics Simulation Analysis. Current HIV Research 18:2, pages 132-141.
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Abdelsattar M. Omar, Mahmoud A. Elfaky, Stefan T. Arold, Sameh H. Soror, Maan T. Khayat, Hani Z. Asfour, Faida H. Bamane & Moustafa E. El-Araby. (2020) 1H-Imidazole-2,5-Dicarboxamides as NS4A Peptidomimetics: Identification of a New Approach to Inhibit HCV-NS3 Protease. Biomolecules 10:3, pages 479.
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