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Biological and Medicinal Chemistry

Working Paper

Naringenin-7-O-glucoside: Targeting SERPINE1, MMP7, and MMP1 for COVID-19 Lung Pathology and Immune Modulation

Vibha Mishra, Shivangi Agrawal, Divya Malik, Ekta Pathak, Rajeev Mishra

Version 1 posted 28 December 2023

227

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Theoretical and Computational Chemistry

Working Paper

In silico design and validation of DNA-based aptamers targeting tumors using bacterial-mediated biotherapies

Madhav Gopi, Gaurav Sharma

Version 1 posted 08 October 2024

78

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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

203

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Biological and Medicinal Chemistry

Working Paper

Targeting PDE6D for inhibiting KRAS: A computational approach

Ayooluwa Ilesanmi, Gbenga Dairo, Toheeb Balogun, Bibiire Awoyale

Version 1 posted 23 November 2022

220

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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

404

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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

513

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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

1,271

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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

268

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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

202

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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

285

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Refine Search

19 results in Molecular Docking in Keywords: Molecular Docking

Naringenin-7-O-glucoside: Targeting SERPINE1, MMP7, and MMP1 for COVID-19 Lung Pathology and Immune Modulation

In silico design and validation of DNA-based aptamers targeting tumors using bacterial-mediated biotherapies

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

Targeting PDE6D for inhibiting KRAS: A computational approach

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

Automated relative binding free energy calculations: from SMILES to ΔΔG

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

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

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

19 results in Keywords: Molecular Docking