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Journal of Receptors and Signal Transduction Volume 37, 2017 - Issue 5
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Research Article

3D-QSAR pharmacophore-based virtual screening, molecular docking and molecular dynamics simulation toward identifying lead compounds for NS2B–NS3 protease inhibitors

Pei H. LuoSchool of Chemical Engineering, Sichuan University, Chengdu, China; View further author information
,
Xuan R. ZhangSchool of Chemical Engineering, Sichuan University, Chengdu, China; Correspondence[email protected]
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,
Lan HuangSchool of Chemical Engineering, Sichuan University, Chengdu, China; View further author information
,
Lun YuanDepartment of Pharmaceutical Engineering, Sichuan University, Chengdu, ChinaView further author information
,
Xang Z. ZhouDepartment of Pharmaceutical Engineering, Sichuan University, Chengdu, ChinaView further author information
,
X. GaoDepartment of Pharmaceutical Engineering, Sichuan University, Chengdu, ChinaView further author information
&
Ling S. LiSchool of Chemical Engineering, Sichuan University, Chengdu, China; View further author information
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Pages 481-492 | Received 02 Mar 2017, Accepted 17 Jul 2017, Published online: 31 Jul 2017

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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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Articles from other publishers (5)

Shaheen Begum, Mohammad Zubair Shareef & Koganti Bharathi. (2023) Part-II- in silico drug design: application and success . Physical Sciences Reviews 8:8, pages 1741-1788.
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Anushka A. Poola, Prithvi S. Prabhu, T. P. Krishna Murthy, Manikanta Murahari, Swati Krishna, Mahesh Samantaray & Amutha Ramaswamy. (2023) Ligand-based pharmacophore modeling and QSAR approach to identify potential dengue protease inhibitors. Frontiers in Molecular Biosciences 10.
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Anand Gaurav, Neetu Agrawal, Mayasah Al-Nema & Vertika Gautam. (2022) Computational Approaches in the Discovery and Development of Therapeutic and Prophylactic Agents for Viral Diseases. Current Topics in Medicinal Chemistry 22:26, pages 2190-2206.
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Anusuya Shanmugam, Chandrasekaran Ramakrishnan, Devadasan Velmurugan & M. Michael Gromiha. (2020) Identification of Potential Inhibitors for Targets Involved in Dengue Fever. Current Topics in Medicinal Chemistry 20:19, pages 1742-1760.
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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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