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Hani S. H. Mohammed Ali, Hisham N. Altayb, Ahmad Firoz, Ahmed Atef Mohamed Bayoumi, Abdelfatteh El Omri & Kamel Chaieb. (2022) Inhibitory activity of marine sponge metabolites on SARS-CoV-2 RNA dependent polymerase: virtual screening and molecular dynamics simulation. Journal of Biomolecular Structure and Dynamics 40:20, pages 10191-10202.
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Kumar Sambhav Chopdar, Ganesh Chandra Dash, Pranab Kishor Mohapatra, Binata Nayak & Mukesh Kumar Raval. (2022) Monte-Carlo method-based QSAR model to discover phytochemical urease inhibitors using SMILES and GRAPH descriptors. Journal of Biomolecular Structure and Dynamics 40:11, pages 5090-5099.
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Varun Chahal, Sonam Nirwan, Mallika Pathak & Rita Kakkar. (2022) Identification of potent human carbonic anhydrase IX inhibitors: a combination of pharmacophore modeling, 3D-QSAR, virtual screening and molecular dynamics simulations. Journal of Biomolecular Structure and Dynamics 40:10, pages 4516-4531.
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Sonam Nirwan, Varun Chahal & Rita Kakkar. (2021) Structure-based virtual screening, free energy of binding and molecular dynamics simulations to propose novel inhibitors of Mtb-MurB oxidoreductase enzyme. Journal of Biomolecular Structure and Dynamics 39:2, pages 656-671.
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Rajendran Selvakumar, Dhanabalan Anantha Krishnan, Chandrasekaran Ramakrishnan, Devadasan Velmurugan & Krishnasamy Gunasekaran. (2020) Identification of novel NAD(P)H dehydrogenase [quinone] 1 antagonist using computational approaches. Journal of Biomolecular Structure and Dynamics 38:3, pages 682-696.
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Jian Liu, Yehua Zhu, Yufang He, Haohao Zhu, Yi Gao, Zhi Li, Junru Zhu, Xinjie Sun, Fang Fang, Hongmei Wen & Wei Li. (2020) Combined pharmacophore modeling, 3D-QSAR and docking studies to identify novel HDAC inhibitors using drug repurposing. Journal of Biomolecular Structure and Dynamics 38:2, pages 533-547.
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Monica Ramasamy, Aishwarya Vetrivel, Sharulatha Venugopal & Rajeswari Murugesan. (2023) Identification of inhibitors for Agr quorum sensing system of Staphylococcus aureus by machine learning, pharmacophore modeling, and molecular dynamics approaches. Journal of Molecular Modeling 29:8.
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Wan-Qing Song, Mei-Ling Liu, Su-Ya Li & Zhu-Ping Xiao. (2022) Recent Efforts in the Discovery of Urease Inhibitor Identifications. Current Topics in Medicinal Chemistry 22:2, pages 95-107.
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Meysam Talebi, Elham Hamidian, Fatemeh Niasari-Naslaji, Sogand Rahmani, Faezeh Sadat Hosseini, Shahin Boumi, Mohammad Nazari Montazer, Mehdi Asadi & Massoud Amanlou. (2021) Synthesis, molecular docking, and biological evaluation of nitroimidazole derivatives as potent urease inhibitors. Medicinal Chemistry Research 30:6, pages 1220-1229.
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Divya S. Raj, Chidhambara Priya Dharshini Kottaisamy, Waheetha Hopper & Umamaheswari Sankaran. (2021) Identification of immucillin analogue natural compounds to inhibit Helicobacter pylori MTAN through high throughput virtual screening and molecular dynamics simulation. In Silico Pharmacology 9:1.
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