Search Result "prime MM-GBSA."


Research Article

In-silico Design, ADMET Screening, MM-GBSA Binding Free Energy of Some Novel Isoxazole Substituted 9-anilinoacridines as HER2 Inhibitors Targeting Breast Cancer

Journal: Current Drug Research Reviews
Volume: 11 Issue: 2 Year: 2019 Page: 118-128
Author(s): Rajagopal Kalirajan,Arumugasamy Pandiselvi,Byran Gowramma,Pandiyan Balachandran

Development of Anti-HIV Activity Models of Lysine Sulfonamide Analogs: A QSAR Perspective

Journal: Current Computer-Aided Drug Design
Volume: 8 Issue: 1 Year: 2012 Page: 70-82
Author(s): Rajagopalan Muthukumaran, Balasubramanian Sangeetha, Ramaswamy Amutha, Premendu P. Mathur

Research Article

An In-silico Approach: Design, Homology Modeling, Molecular Docking,MM/GBSA Simulations, and ADMET Screening of Novel 1,3,4-oxadiazolesas PLK1inhibitors

Journal: Current Drug Research Reviews
Volume: 15 Issue: 1 Year: 2023 Page: 88-100
Author(s): Mahendra Gowdru Srinivasa

Research Article

3D QSAR, Docking, Molecular Dynamics Simulations and MM-GBSA studies of Extended Side Chain of the Antitubercular Drug (6S) 2-Nitro-6- {[4-(trifluoromethoxy) benzyl] oxy}-6,7-dihydro-5H-imidazo[2,1-b] [1,3] oxazine.

Journal: Infectious Disorders - Drug Targets
Volume: 19 Issue: 2 Year: 2019 Page: 145-166
Author(s): Hemchandra K. Chaudhari,Akshata Pahelkar

Research Article

Imidazole and Biphenyl Derivatives as Anti-cancer Agents for Glioma Therapeutics:Computational Drug Repurposing Strategy

Journal: Anti-Cancer Agents in Medicinal Chemistry
Volume: 23 Issue: 9 Year: 2023 Page: 1085-1101
Author(s):

Research Article

In silico Exploration of Dakshina Kannada Medicinal Plants as Anti-SARS-CoV-2 Agents by Molecular Docking and Simulation Approaches

Journal: Letters in Drug Design & Discovery
Volume: 20 Issue: 10 Year: 2023 Page: 1544-1556
Author(s): Jainey P. James

Research Article

Identifying TMPRSS2 Inhibitors by Drug Repurposing Screenings ofKnown fXIa Inhibitors: A Computational Study

Journal: Letters in Drug Design & Discovery
Volume: 21 Issue: 3 Year: 2024 Page: 590-601
Author(s):

Research Article

Docking and 3D QSAR Studies on Substituted Cyclobutylphenyl Quinoline Derivatives as Inhibitors of Bacterial DNA Gyrase

Journal: Current Computer-Aided Drug Design
Volume: 14 Issue: 4 Year: 2018 Page: 322-337
Author(s): Rucha R. Wani,Hemchandra K. Chaudhari

General Research Article

In Silico Design of New B-Raf Kinase Type-II Inhibitors Through Combined Molecular Modeling Studies

Journal: Letters in Drug Design & Discovery
Volume: 16 Issue: 5 Year: 2019 Page: 570-583
Author(s): Weineng Zhou,Shuai Lu,Yanmin Zhang,Lingfeng Yin,Lu Zhu,Junnan Zhao,Tao Lu,Yadong Chen,Haichun Liu

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