Concepedia

Molecular modeling study of tectoquinone and acteoside from <i>Tectona grandis</i> linn: a new SARS-CoV-2 main protease inhibitor against COVID-19

Anoop Kallingal, Varun Thachan Kundil, Aravind Ayyolath, K. Abraham Peele, Tomy Muringayil Joseph, E. Jayadevi Variyar

Journal of Biomolecular Structure and Dynamics · 2020 · 21 citations · 21 references

DOI

Concepts

Abstract

Linn to inhibit COVID-19 viral protease and thereby act as a lead therapeutic agent.Communicated by Ramaswamy H. Sarma.

References

21

The PyMOL Molecular Graphics System

Warren L. DeLano · Medical Entomology and Zoology · 2002 · 18.1K citations

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SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules

Antoine Daina, Olivier Michielin, Vincent Zoete · Scientific Reports · 2017 · 17.1K citations · Full text

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The species Severe acute respiratory syndrome-related coronavirus: classifying 2019-nCoV and naming it SARS-CoV-2

Alexander E. Gorbalenya, Susan C. Baker, Ralph S. Baric et al. · Nature Microbiology · 2020 · 7.7K citations · Full text

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Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments

G. Madhavi Sastry, Matvey Adzhigirey, Tyler Day et al. · Journal of Computer-Aided Molecular Design · 2013 · 6K citations

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pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures

Douglas E. V. Pires, Tom L. Blundell, David B. Ascher · Journal of Medicinal Chemistry · 2015 · 5.4K citations · Full text

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