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19 results in Keywords: Molecular docking

Biological and Medicinal Chemistry

Working Paper

Exploiting Modeling Studies for Evaluating the Potential Antiviral Activities of some Clinically Approved Drugs and Herbal Materials Against SARS-CoV-2: Towards Hindering the Virus and Blocking the Human Cellular Receptor

Islam Morad, Ali Khalil, Yousra Abdel-Mottaleb, M. S. A. Abdel-Mottaleb

Version 1 posted 08 February 2022

205

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Biological and Medicinal Chemistry

Working Paper

Biology-directed and in silico-aided design liberates a potent, simplified and ipomoeassin-F-derived Sec61 inhibitor

Sarah O'Keefe, Pratiti Bhadra, Kwabena Duah, Guanghui Zong, Levise Tenay, Lauren Andrews, Hayden Schneider, Ashley Anderson, Zhijian Hu, Hazim Aljewari, Belinda Hall, Rachel Simmonds, Volkhard Helms, Stephen High, Wei Shi

Version 1 posted 04 March 2022

274

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Biological and Medicinal Chemistry

Working Paper

A Molecular Docking and Dynamic Simulation Study for the Inhibition of Porcine Corona Virus: Drug Repurposing Approach

Anupama Tiwari, Shweta Mishra, G. N. Darwhekar, Suman Mukhopadhyay

Version 2 posted 20 February 2023

239

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Biological and Medicinal Chemistry

Working Paper

Automated relative binding free energy calculations: from SMILES to ΔΔG

Harry Moore, Christian Margreitter, Jon Paul Janet, Ola Engkvist, Bert de Groot, Vytautas Gapsys

Version 1 posted 25 August 2022

1,275

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Biological and Medicinal Chemistry

Working Paper

Computational Evaluation of Bioactive Compounds from Viscum album (Mistletoe) as Inhibitors of p63 for Pancreatic Cancer Treatment

Gbenga Dairo, Ayooluwa Ilesanmi, Toheeb Balogun, Matthew Ward, Mette Soendergaard, John Determan

Version 1 posted 14 November 2022

296

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Theoretical and Computational Chemistry

Working Paper

Spectroscopic investigations, DFT calculations, molecular docking and MD simulations of 3-[(4-Carboxyphenyl) carbamoyl]-4-hydroxy-2-oxo-1, 2-dihydroxy quinoline-6-carboxylic acid.

P. K. Ranjith, Angel Ignatious, C. Yohannan Panicker, B. Sureshkumar, Stevan Armakovic, Sanja. J. Armakovic, C. Van Alsenoy, P. L. ANTO

Version 1 posted 11 February 2022

519

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Biological and Medicinal Chemistry

Working Paper

Molecular docking studies of Alpinia galanga metabolites against human placental aromatase for estrogen-dependent breast cancer treatment

JOE ANTHONY MANZANO, CECIL LAURENCE III CRUZ, ALLAN PATRICK MACABEO

Version 1 posted 09 February 2022

413

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Biological and Medicinal Chemistry

Working Paper

Compounds from Morchella esculenta as Potential Inhibitors of RNA-Binding Protein La in Ovarian Cancer: A Molecular Modeling and Quantum Mechanics Approach

Gbenga Dairo, Matthew Ward, Mette Soendergaard, John Determan

Version 1 posted 03 November 2023

102

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Theoretical and Computational Chemistry

Working Paper

Molecular Docking and Molecular Dynamics Simulation to Predict Inhibitors Against HIV Envelope 1 Protein

Mustafa Arif, Gaurav Sharma

Version 1 posted 10 April 2024

235

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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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19 results in Molecular docking in Keywords: Molecular docking

Exploiting Modeling Studies for Evaluating the Potential Antiviral Activities of some Clinically Approved Drugs and Herbal Materials Against SARS-CoV-2: Towards Hindering the Virus and Blocking the Human Cellular Receptor

Biology-directed and in silico-aided design liberates a potent, simplified and ipomoeassin-F-derived Sec61 inhibitor

A Molecular Docking and Dynamic Simulation Study for the Inhibition of Porcine Corona Virus: Drug Repurposing Approach

Automated relative binding free energy calculations: from SMILES to ΔΔG

Computational Evaluation of Bioactive Compounds from Viscum album (Mistletoe) as Inhibitors of p63 for Pancreatic Cancer Treatment

Spectroscopic investigations, DFT calculations, molecular docking and MD simulations of 3-[(4-Carboxyphenyl) carbamoyl]-4-hydroxy-2-oxo-1, 2-dihydroxy quinoline-6-carboxylic acid.

Molecular docking studies of Alpinia galanga metabolites against human placental aromatase for estrogen-dependent breast cancer treatment

Compounds from Morchella esculenta as Potential Inhibitors of RNA-Binding Protein La in Ovarian Cancer: A Molecular Modeling and Quantum Mechanics Approach

Molecular Docking and Molecular Dynamics Simulation to Predict Inhibitors Against HIV Envelope 1 Protein

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

19 results in Keywords: Molecular docking