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Biological and Medicinal Chemistry

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Studies on Computational Molecular Interaction Between SARS-CoV-2 Main Protease and Natural Products

Manish Manish

Version 2 posted 31 March 2020

2,131

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Theoretical and Computational Chemistry

Working Paper

How Reproducible are QM/MM Simulations? Lessons from Computational Studies of the Covalent Inhibition of the SARS-CoV-2 Main Protease by Carmofur

Goran Giudetti, Igor Polyakov, Bella L. Grigorenko, Shirin Faraji, Alexander V. Nemukhin, Anna I. Krylov

Version 1 posted 18 March 2022

441

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Biological and Medicinal Chemistry

Working Paper

In Silico Exploration of Repurposing and Optimizing Traditional Chinese Medicine Rutin for Possibly Inhibiting SARS-CoV-2's Main Protease

Tien Huynh, Haoran Wang, Wendy Cornell, Binquan Luan

Version 1 posted 14 May 2020

1,165

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4

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Inorganic Chemistry

Working Paper

Copper(II) Inhibition of the SARS-CoV-2 Main Protease

Roberto A. Garza-Lopez, John J. Kozak, Harry B. Gray

Version 1 posted 21 July 2020

791

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4

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Biological and Medicinal Chemistry

Working Paper

Drug Repurposing Against SARS-CoV-2 Using E-Pharmacophore Based Virtual Screening and Molecular Docking with Main Protease as the Target

arun kumar, Sharanya C.S, Abhithaj J, Dileep Francis, Sadasivan C

Version 1 posted 28 April 2020

1,028

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Biological and Medicinal Chemistry

Working Paper

In Silico Exploration of Molecular Mechanism and Potency Ranking of Clinically Oriented Drugs for Inhibiting SARS-CoV-2’s Main Protease

Tien Huynh, haoran wang, Binquan Luan

Version 1 posted 31 March 2020

1,342

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Biological and Medicinal Chemistry

Working Paper

Drug Repurposing to Identify Therapeutics Against COVID 19 with SARS-Cov-2 Spike Glycoprotein and Main Protease as Targets: An in Silico Study

arun kumar, Sharanya C.S, Abhithaj J, Sadasivan C

Version 1 posted 10 April 2020

934

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2

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Biological and Medicinal Chemistry

Working Paper

Quantum Chemical Interaction Analysis between SARS-CoV-2 Main Protease and Ensitrelvir (Xocova) Compared with Its Initial Screening Hit

Chiduru Watanabe, Shigenori Tanaka, Yoshio Okiyama, Hitomi Yuki, Tatsuya Ohyama, Kikuko Kamisaka, Daisuke Takaya, Kaori Fukuzawa, Teruki Honma

Version 1 posted 02 December 2022

211

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Biological and Medicinal Chemistry

Working Paper

Selective Covalent Targeting of SARS-CoV-2 Main Protease by Enantiopure Chlorofluoroacetamide

Daiki Yamane, Satsuki Onitsuka, Suyong Re, Hikaru Isogai, Rui Hamada, Tadanari Hiramoto, Eiji Kawanishi, Kenji Mizuguchi, Naoya Shindo, Akio Ojida

Version 1 posted 28 September 2021

871

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Theoretical and Computational Chemistry

Working Paper

QM/MM Simulations of the Covalent Inhibition of the SARS-CoV-2 Main Protease: Four Compounds and Three Reaction Mechanisms

Bella L. Grigorenko, Igor V. Polyakov, Maria G. Khrenova, Goran Giudetti, Shirin Faraji, Anna I. Krylov, Alexander V. Nemukhin

Version 2 posted 02 March 2023

520

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31 results in Main Protease, MPro in Keywords: Main Protease, MPro

Studies on Computational Molecular Interaction Between SARS-CoV-2 Main Protease and Natural Products

How Reproducible are QM/MM Simulations? Lessons from Computational Studies of the Covalent Inhibition of the SARS-CoV-2 Main Protease by Carmofur

In Silico Exploration of Repurposing and Optimizing Traditional Chinese Medicine Rutin for Possibly Inhibiting SARS-CoV-2's Main Protease

Copper(II) Inhibition of the SARS-CoV-2 Main Protease

Drug Repurposing Against SARS-CoV-2 Using E-Pharmacophore Based Virtual Screening and Molecular Docking with Main Protease as the Target

In Silico Exploration of Molecular Mechanism and Potency Ranking of Clinically Oriented Drugs for Inhibiting SARS-CoV-2’s Main Protease

Drug Repurposing to Identify Therapeutics Against COVID 19 with SARS-Cov-2 Spike Glycoprotein and Main Protease as Targets: An in Silico Study

Quantum Chemical Interaction Analysis between SARS-CoV-2 Main Protease and Ensitrelvir (Xocova) Compared with Its Initial Screening Hit

Selective Covalent Targeting of SARS-CoV-2 Main Protease by Enantiopure Chlorofluoroacetamide

QM/MM Simulations of the Covalent Inhibition of the SARS-CoV-2 Main Protease: Four Compounds and Three Reaction Mechanisms

31 results in Keywords: Main Protease, MPro