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Biological and Medicinal Chemistry

Working Paper

Redefining Antibacterial Strategies with computational Screening of Benzimidazole Ligands Against VanZ Protein for Alternatives of Antibiotic.

Vishma Pratap Sur, Madhab Kumar Sen, Aninda Mazumdar

Version 1 posted 29 January 2024

225

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Biological and Medicinal Chemistry

Working Paper

Hexahydropyrrolo-[2,3-b]-indole Containing Alkaloids as a SARS-CoV-2 Inhibitors: An Integrated Multi-Target Based in-silico Approach

Debasish Mandal

Version 1 posted 08 December 2023

145

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Biological and Medicinal Chemistry

Working Paper

Main Proteases of Key RNA Viruses, Including Coronavirus, Recognize P2 Residues in the Polyproline Type II Conformation: Harnessing Proline's Unique Conformation for Protease Inhibitors

Pathum Weerawarna

Version 2 posted 20 October 2023

279

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1

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Theoretical and Computational Chemistry

Working Paper

Exploring the Mechanism of the Envelope Protein of SARS-CoV-2: A Molecular Dynamics Study

Sanika Dolas, Gaurav Sharma

Version 1 posted 06 November 2023

220

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Biological and Medicinal Chemistry

Working Paper

Cathepsin-Targeting SARS-CoV-2 Inhibitors: Design, Synthesis, and Biological Activity

Philipp Flury, Julian Breidenbach, Nadine Krüger, Rabea Voget, Laura Schäkel, Yaoyao Si, Vesa Krasniqi, Sara Calistri, Matthias Olfert, Katharina Sylvester, Cheila Rocha, Raphael Ditzinger, Alexander Rasch, Stefan Pöhlmann, Thales Kronenberger, Antti Poso, Katharina Rox, Stefan A. Laufer, Christa E. Müller, Michael Gütschow, Thanigaimalai Pillaiyar

Version 1 posted 07 November 2023

324

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Theoretical and Computational Chemistry

Working Paper

Large Scale Docking in the Cloud

John Irwin, Benjamin Tingle

Version 1 posted 10 January 2023

625

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1

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Theoretical and Computational Chemistry

Working Paper

Mechanistic Insights into Nitrile and Alkyne Covalent Inhibitors of the SARS-CoV-2 Main Protease

Ashim Nandi, Mojgan Asadi, Aoxuan Zhang, Zhen T. Chu, Arieh Warshel

Version 2 posted 27 September 2024

363

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Organic Chemistry

Working Paper

Novel coumarin-nucleobase hybrids with potential anticancer activity: Synthesis, in-vitro cell-based evaluation, and molecular docking

Maiara Correa de Moraes, Rafaele Frassini, Mariana Roesch-Ely, Favero Reisdorfer de Paula, Thiago Barcellos

Version 1 posted 23 May 2023

241

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Biological and Medicinal Chemistry

Working Paper

Identification and Utilization of a Chemical Probe to Interrogate the Roles of PIKfyve in the Lifecycle of β-Coronaviruses

David H. Drewry, Frances M. Potjewyd, Jeffrey L. Smith, Rebekah J. Dickmander, Armin Bayati, Stefanie Howell, Sharon A. Taft-Benz, Mohammad Anwar Hossain, Mark T. Heise, Peter S. McPherson, Nathaniel J. Moorman, Alison D. Axtman

Version 1 posted 27 April 2022

230

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Theoretical and Computational Chemistry

Working Paper

Dyad orientation-dependent regulation of SARS-CoV 2 protease: towards informed structure-based drug discovery

Khaled Abdel-Maksoud, Mohamed Ali al-Badri, Christian Lorenz, Jonathan Essex

Version 1 posted 16 November 2022

130

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Refine Search

276 results in COVID-19, SARS-CoV-2, protease, virtual screening, molecular docking in Keywords: COVID-19, SARS-CoV-2, protease, virtual screening, molecular docking

Redefining Antibacterial Strategies with computational Screening of Benzimidazole Ligands Against VanZ Protein for Alternatives of Antibiotic.

Hexahydropyrrolo-[2,3-b]-indole Containing Alkaloids as a SARS-CoV-2 Inhibitors: An Integrated Multi-Target Based in-silico Approach

Main Proteases of Key RNA Viruses, Including Coronavirus, Recognize P2 Residues in the Polyproline Type II Conformation: Harnessing Proline's Unique Conformation for Protease Inhibitors

Exploring the Mechanism of the Envelope Protein of SARS-CoV-2: A Molecular Dynamics Study

Cathepsin-Targeting SARS-CoV-2 Inhibitors: Design, Synthesis, and Biological Activity

Large Scale Docking in the Cloud

Mechanistic Insights into Nitrile and Alkyne Covalent Inhibitors of the SARS-CoV-2 Main Protease

Novel coumarin-nucleobase hybrids with potential anticancer activity: Synthesis, in-vitro cell-based evaluation, and molecular docking

Identification and Utilization of a Chemical Probe to Interrogate the Roles of PIKfyve in the Lifecycle of β-Coronaviruses

Dyad orientation-dependent regulation of SARS-CoV 2 protease: towards informed structure-based drug discovery

276 results in Keywords: COVID-19, SARS-CoV-2, protease, virtual screening, molecular docking