Search Results - "Molecular mechanics"

Inhibition of acetylcholinesterase by two genistein derivatives: kinetic analysis, molecular docking and molecular dynamics simulation by Jiansong Fang, Ping Wu, Ranyao Yang, Li Gao, Chao Li, Dongmei Wang, Song Wu, Ai-Lin Liu, Guan-Hua Du

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Identification of potential SARS-CoV-2 entry inhibitors by targeting the interface region between the spike RBD and human ACE2 by Arun Bahadur Gurung, Mohammad Ajmal Ali, Joongku Lee, Mohammad Abul Farah, Khalid Mashay Al-Anazi

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Molecular modelling studies for 4-oxo-1,4-dihydroquinoline-3-carboxamide derivatives as anticancer agents by Suraj S. Kapale, Suraj N. Mali, Hemchandra K. Chaudhari

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Molecular Modelling by Aarti Sharma, Himanshu Gupta

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ALDH1A2 (RALDH2) genetic variation in human congenital heart disease by Mesquita Sonia MF, Marques Lívia P, Vasconcelos Michelle, Cravo Roberta M, Sobreira Tiago J, Silva Fábio A, Ruiz Viviane F, Pavan Marilene, Krieger José E, Lopes Antônio AB, Oliveira Paulo S, Pereira Alexandre C, Xavier-Neto José

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Network pharmacology, molecular simulation, and binding free energy calculation-based investigation of Neosetophomone B revealed key targets for the treatment of cancer by Abbas Khan, Yasir Waheed, Yasir Waheed, Shilpa Kuttikrishnan, Kirti S. Prabhu, Tamam El-Elimat, Shahab Uddin, Shahab Uddin, Feras Q. Alali, Feras Q. Alali, Abdelali Agouni

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Effect of Rumex dentatus on Gastrointestinal Protection and Toxicology in Rodents via Investigating H+/K+-ATPase, Calcium Channels, and PDE Mediated Signaling by Neelam Gul Qazi, Arif-ullah Khan, Sumra Wajid Abbasi, Imran Malik, Komal Naeem

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Molecular modeling by Aarti Sharma, Himanshu Gupta

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The Delta variant mutations in the receptor binding domain of SARS-CoV-2 show enhanced electrostatic interactions with the ACE2 by Shaimaa S. Goher, Fedaa Ali, Muhamed Amin

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Pharmaceutical Hydrates Analysis-Overview of Methods and Recent Advances by Ewa Jurczak, Anna Helena Mazurek, Łukasz Szeleszczuk, Dariusz Maciej Pisklak, Monika Zielińska-Pisklak

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Proposal of Potent Inhibitors for a Bacterial Cell Division Protein FtsZ: Molecular Simulations Based on Molecular Docking and ab Initio Molecular Orbital Calculations by Shohei Yamamoto, Ryosuke Saito, Shunya Nakamura, Haruki Sogawa, Pavel Karpov, Sergey Shulga, Yaroslav Blume, Noriyuki Kurita

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Structural and Dynamics Perspectives on the Binding of Substrate and Inhibitors in Mycobacterium tuberculosis DHFR by Pimonluck Sittikornpaiboon, Pisanu Toochinda, Luckhana Lawtrakul

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Discovery of a Selective 6-Hydroxy-1, 4-Diazepan-2-one Containing Butyrylcholinesterase Inhibitor by Virtual Screening and MM-GBSA Rescoring by You Zhou, Yanyu Hu, Xin Lu, Hongyu Yang, Qihang Li, Chenxi Du, Yao Chen, Kwon Ho Hong, Haopeng Sun

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MM/PB(GB)SA benchmarks on soluble proteins and membrane proteins by Shiyu Wang, Shiyu Wang, Shiyu Wang, Xiaolin Sun, Xiaolin Sun, Wenqiang Cui, Wenqiang Cui, Shuguang Yuan, Shuguang Yuan, Shuguang Yuan

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Synthesis, Structural Study, Antimicrobial Activity and Theoretical Treatment of 3d-metal Complexes Involving Schiff Base of Piperonal Derivative by Israa Qais Yousif, Mahasin Faisal Alias

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Targeting G-quadruplexes with Organic Dyes: Chelerythrine-DNA Binding Elucidated by Combining Molecular Modeling and Optical Spectroscopy by Alessio Terenzi, Hugo Gattuso, Angelo Spinello, Bernhard K. Keppler, Christophe Chipot, François Dehez, Giampaolo Barone, Antonio Monari

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Computational analysis of fusion protein of anti-HER2 scFv and alpha luffin: A new immunotoxin protein for HER2 positive cancers by Farzaneh Barkhordari, Elham Rismani, Maryam Tabasinezhad, Saeme Asgari, Leila Nematollahi, Yeganeh Talebkhan

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The Histone Deacetylase Family: Structural Features and Application of Combined Computational Methods by Antonio Curcio, Roberta Rocca, Stefano Alcaro, Anna Artese

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In Silico Studies of Potential Selective Inhibitors of Thymidylate Kinase from <i>Variola virus</i> by Danielle R. Garcia, Felipe R. Souza, Ana P. Guimarães, Martin Valis, Zbyšek Pavelek, Kamil Kuca, Teodorico C. Ramalho, Tanos C. C. França

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In silico investigation of potential interleukin-8 (IL-8) and Cathelicidin (LL-37) inhibitors for rosacea treatment by Taufik Muhammad Fakih, Deis Hikmawati, Endang Sutedja, Reiva Farah Dwiyana, Nur Atik, Muchtaridi Muchtaridi

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