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Sumit Sheoran, Swati Arora, Tanmayee Basu, Swati Negi, Naidu Subbarao, Anupam Kumar, Himanshu Singh, Dhamodharan Prabhu, Atul Kumar Upadhyay, Neeraj Kumar & Sugunakar Vuree. (2023) In silico analysis of Diosmetin as an effective chemopreventive agent against prostate cancer: molecular docking, validation, dynamic simulation and pharmacokinetic prediction-based studies. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-13.
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Shourya Podduturi, Divya Vemula, Siva Singothu & Vasundhra Bhandari. (2023) In-silico investigation of E8 surface protein of the monkeypox virus to identify potential therapeutic agents. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-14.
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Alireza Poustforoosh, Sanaz Faramarz, Manica Negahdaripour, Burak Tüzün & Hassan Hashemipour. (2023) Investigation on the mechanisms by which the herbal remedies induce anti-prostate cancer activity: uncovering the most practical natural compound. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-14.
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Sankar Muthumanickam, Balajee Ramachandran, Pandi Boomi, Jeyaraman Jeyakanthan, Halliah Gurumallesh Prabu, Sonamuthu Jegatheswaran & Kumpati Premkumar. (2023) Combination of bendamustine-azacitidine against Syk target of breast cancer: an in silico study. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-13.
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Balajee Ramachandran, Venkatesan Srinivasadesikan, Tsz-Min Chou, Jeyaraman Jeyakanthan & Shyi-Long Lee. (2022) Atomistic simulation on flavonoids derivatives as potential inhibitors of bacterial gyrase of Staphylococcus aureus. Journal of Biomolecular Structure and Dynamics 40:10, pages 4314-4327.
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Bhumi M. Shah, Palmi Modi & Priti Trivedi. (2021) Pharmacophore- based virtual screening, 3D- QSAR, molecular docking approach for identification of potential dipeptidyl peptidase IV inhibitors. Journal of Biomolecular Structure and Dynamics 39:6, pages 2021-2043.
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Ravichellam Sangavi, Sankar Muthumanickam, Nambiraman Malligarjunan, Ravi Jothi, Pandi Boomi, Seenichamy Arivudainambi, Muthusamy Raman, Chaitanya G. Joshi, Shunmugiah Karutha Pandian & Shanmugaraj Gowrishankar. In silico analysis unravels the promising anticariogenic efficacy of fatty acids against dental caries causing Streptococcus mutans. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-16.
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Abirami Arunachalam, Muthumanickam Sankar, Boomi Pandi, Soumi Paul & Sivasudha Thilagar. Evaluation of Rapanone and Nectandrin B as novel inhibitors for targeting the metastatic regulator protein BACH1 using breast cancer cell line Mcf-7. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-16.
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Manojkumar Govindaraj, Madhumitha Suresh, Thirunavukkarasu Palaniyandi, Sandhiya Viswanathan, Mugip Rahaman Abdul Wahab, Gomathy Baskar, Hemapreethi Surendran, Maddaly Ravi & Asha Sivaji. (2023) Bio-fabrication of gold nanoparticles from brown seaweeds for anticancer activity against glioblastoma through invitro and molecular docking approaches. Journal of Molecular Structure 1281, pages 135178.
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Kumarappan Chidambaram. (2023) Identification of BACE-1 Inhibitors against Alzheimer’s Disease through E-Pharmacophore-Based Virtual Screening and Molecular Dynamics Simulation Studies: An Insilco Approach. Life 13:4, pages 952.
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Divya Vemula, Dhanashri Ramesh Maddi & Vasundhra Bhandari. (2023) Homology modeling, virtual screening, molecular docking, and dynamics studies for discovering Staphylococcus epidermidis FtsZ inhibitors. Frontiers in Molecular Biosciences 10.
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Balajee Ramachandran, Saravanan Muthupandian, Jeyakanthan Jeyaraman & Bruno Silvester Lopes. (2023) Computational exploration of molecular flexibility and interaction of meropenem analogs with the active site of oxacillinase-23 in Acinetobacter baumannii. Frontiers in Chemistry 11.
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Leila Hokmabady & Najmeh Fani. (2022) In silico elucidation of the interactions of thymoquinone analogues with phosphatase and tensin homolog (PTEN). Journal of Molecular Modeling 28:10.
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Said Moshawih, Ai Fern Lim, Chrismawan Ardianto, Khang Wen Goh, Nurolaini Kifli, Hui Poh Goh, Qais Jarrar & Long Chiau Ming. (2022) Target-Based Small Molecule Drug Discovery for Colorectal Cancer: A Review of Molecular Pathways and In Silico Studies. Biomolecules 12:7, pages 878.
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Xiaonan Zhang, Yan Huang, Yufei Shi, Mengyu Chen, Lubin Zhang, Yimin An & Zhiwei Liu. (2022) Naringenin Ultrafine Powder Was Prepared by a New Anti-Solvent Recrystallization Method. Nanomaterials 12:12, pages 2108.
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Jing Xu, Zhe Guo, Shuang Yuan & Heli Li. (2022) BCL2L1 is identified as a target of naringenin in regulating ovarian cancer progression. Molecular and Cellular Biochemistry 477:5, pages 1541-1553.
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Siba Shanak, Najlaa Bassalat, Ahmad Barghash, Sleman Kadan, Mahmoud Ardah & Hilal Zaid. (2022) Drug Discovery of Plausible Lead Natural Compounds That Target the Insulin Signaling Pathway: Bioinformatics Approaches. Evidence-Based Complementary and Alternative Medicine 2022, pages 1-42.
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Muthumanickam Sankar, Balajee Ramachandran, Boomi Pandi, Nachiappan Mutharasappan, Vidhyavathi Ramasamy, Poorani Gurumallesh Prabu, Gowrishankar Shanmugaraj, Yao Wang, Brintha Muniyandai, Subaskumar Rathinasamy, Balakumar Chandrasekaran, Mohammad F. Bayan, Jeyakanthan Jeyaraman, Gurumallesh Prabu Halliah & Solomon King Ebenezer. (2021) In silico Screening of Natural Phytocompounds Towards Identification of Potential Lead Compounds to Treat COVID-19. Frontiers in Molecular Biosciences 8.
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Sankar Muthumanickam, Arumugam Kamaladevi, Pandi Boomi, Shanmugaraj Gowrishankar & Shunmugiah Karutha Pandian. (2021) Indian Ethnomedicinal Phytochemicals as Promising Inhibitors of RNA-Binding Domain of SARS-CoV-2 Nucleocapsid Phosphoprotein: An In Silico Study. Frontiers in Molecular Biosciences 8.
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