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日期影响因子

Exploring the interplay of electron density distribution and electrostatic potential in the interaction of nilutamide and flutamide with androgen receptors using quantum crystallography

利用量子晶体学方法探索尼鲁米特和氟他米特与雄激素受体相互作用中电子密度分布和静电势的相互作用

期刊:RSC Advances

影响因子:4.6

doi:10.1039/d5ra07636f

Balasubramanian, Hemalatha; Poomani, Kumaradhas; Kandasamy, Saravanan; Hathwar, Venkatesha R; Gonnade, Rajesh G

免疫/内分泌

发表日期：2026

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Structural insights into Furin enzyme inhibition to block SARS-CoV-2 spike protein cleavage: an in-silico approach

通过计算机模拟方法，深入了解弗林蛋白酶抑制阻断SARS-CoV-2刺突蛋白裂解的结构机制。

doi:10.1007/s13205-024-04054-y

Jaganathan, Ramakrishnan; Kumaradhas, Poomani

发表日期：2024

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Halogen-Based 17β-HSD1 Inhibitors: Insights from DFT, Docking, and Molecular Dynamics Simulation Studies

基于卤素的17β-HSD1抑制剂：来自DFT、分子对接和分子动力学模拟研究的见解

期刊:Molecules

影响因子:4.6

doi:10.3390/molecules27123962

Kulandaisamy, Arulsamy; Panneerselvam, Murugesan; Solomon, Rajadurai Vijay; Jaccob, Madhavan; Ramakrishnan, Jaganathan; Poomani, Kumaradhas; Maruthamuthu, Muralikannan; Tharmalingam, Nagendran

发表日期：2022

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Synthesis, crystal structure, Hirshfeld surface analysis, DFT, molecular docking and molecular dynamic simulation studies of (E)-2,6-bis(4-chlorophenyl)-3-methyl-4-(2-(2,4,6-trichlorophenyl)hydrazono)piperidine derivatives

(E)-2,6-双(4-氯苯基)-3-甲基-4-(2-(2,4,6-三氯苯基)肼基)哌啶衍生物的合成、晶体结构、Hirshfeld表面分析、DFT、分子对接和分子动力学模拟研究

期刊:Journal of Molecular Structure

doi:10.1016/j.molstruc.2022.133483

L Athishu Anthony, D Rajaraman, G Sundararajan, M Suresh, P Nethaji, R Jaganathan, Kumaradhas Poomani

发表日期：2022

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Strong Binding of Leupeptin with TMPRSS2 Protease May Be an Alternative to Camostat and Nafamostat for SARS-CoV-2 Repurposed Drug: Evaluation from Molecular Docking and Molecular Dynamics Simulations

亮抑蛋白酶肽与TMPRSS2蛋白酶的强结合力或可替代卡莫司他和萘莫司他用于SARS-CoV-2再利用药物：基于分子对接和分子动力学模拟的评估

期刊:Applied Biochemistry and Biotechnology

影响因子:3.3

doi:10.1007/s12010-020-03475-8

Ramakrishnan, Jaganathan; Kandasamy, Saravanan; Iruthayaraj, Ancy; Magudeeswaran, Sivanandam; Chinnasamy, Kalaiarasi; Poomani, Kumaradhas

发表日期：2021

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Possibility of HIV-1 protease inhibitors-clinical trial drugs as repurposed drugs for SARS-CoV-2 main protease: a molecular docking, molecular dynamics and binding free energy simulation study

HIV-1蛋白酶抑制剂临床试验药物作为SARS-CoV-2主蛋白酶再利用药物的可能性：分子对接、分子动力学和结合自由能模拟研究

期刊:Journal of Biomolecular Structure & Dynamics

影响因子:2.4

doi:10.1080/07391102.2020.1786459

Ancy, Iruthayaraj; Sivanandam, Mugudeeswaran; Kumaradhas, Poomani

发表日期：2021

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