In Silico Screening of Some Antiviral Phytochemicals as Drug Leads Against Covid-19

Monjur Ahmed Laskar, Moriom Begam, Manabendra Dutta Choudhury

10.26434/chemrxiv.12478568.v1

Research curated

Abstract

Background: COVID-19 caused by SARS-CoV-2 in December 2019 has become a pandemichazard to the community health. It is a respiratory difficulty causing fever, dry cough, fatigue,shortness of breath, muscle aches and some instances lead to pneumonia. Coronaviruses havelarge viral RNA Genomes and are single-stranded positive-sense RNA viruses. The nsp10/nsp16protein is an important target because it is essential for the virus to replicate, the papain-likeprotease (Nsp3), the main protease (Nsp5), the primary RNA-dependent RNA polymerase(Nsp12) are also attractive drug targets for this disease. The uses of phytochemicals astherapeutic agents have been increasing in recent years. Some antiviral phytochemicals weretaken based on literature survey for this study.Methods: ADME parameters and drug like nature of phytochemicals were screened usingSwissADME web tool. Three dimensional structures of targets are downloaded from ProteinData Bank and docked with phytochemicals & control by using software FlexX.Results: Morin shows significant results in ADME screening and Drug likeness predictionstudies, it shows stable bonding pattern with all four targets in compare to other phytochemicalsand control, shows least score in docking and forms maximum number of hydrogen bonds withthe active residues of the receptors.Conclusion: Based on present observation of docking results, ADME parameters and drug likenature, we suggest that morin may be a potent new drug candidate against Covid-19.

Source: ChemRxiv

Related molecules

Name	Synonyms	Genes
luteolin	Luteolol, Digitoflavone, Flacitran, Luteoline
nsp16/nsp10 complex		rep, ORF1a-1b
Morin
Emodin
RNA dependent RNA polymerase	RDR, viral RNA polymerase, RdRp, nsp12	rep, ORF1a-1b, RdRp
Baicalin
3C-like protease	3CLpro, Mpro, SARS coronavirus main peptidase, 3CLpro-SARS-CoV-2	rep, ORF1a-1b
Papain-like proteinases 1/2	Non-structural protein 3, papain like viral protease, nsp3, PL1-PRO/PL2-PRO, PLP1/PLP2, p195, Plpro	rep, ORF1a-1b

Related interactions

Target	Drug	Type	Result
Papain-like proteinases 1/2	Baicalin	Computational	positive
RNA dependent RNA polymerase	luteolin	Computational	positive
nsp16/nsp10 complex	Morin	Computational	positive
Papain-like proteinases 1/2	Morin	Computational	positive
3C-like protease	Morin	Computational	positive
RNA dependent RNA polymerase	Morin	Computational	positive
3C-like protease	Emodin	Computational	positive