Inhibition of main protease enzyme (Mpro) by active compounds in cabya (Piper retrofractum Vahl.) for covid-19 treatment via in silico experiment
IOP Conference Series: Earth and Environmental Science
; 1059(1):012047, 2022.
Article
in English
| ProQuest Central | ID: covidwho-1960952
ABSTRACT
Covid-19 is caused by aetiological agent for SARS-CoV-2. The disease has caused pandemic responsible for deaths and economic loss worldwide. Therefore, novel drugs of covid-19 primarily using herbs are urgently needed. Cabya (Piper retrofractum Vahl.) is a popular spice and also traditionally applied for herbal medicines. This study conducted an in silico experiment to screen methanolic active compounds in cabya and test their inhibitory activities against main protease enzyme (Mpro) as receptor of SARS-CoV-2. The in silico approach complied with molecular docking protocols enabling to evaluate performance of the compounds to inhibit Mpro. Two common drugs were used as control, i.e. chloroquine and ivermectin. As the results, molecular docking showed a promising inhibition by active compounds in cabya;in this regard, beta-sitosterol demonstrated the strongest inhibition against Mpro with binding affinity -7,5 kcal/mol, which is better than chloroquine (-4.8 kcal/mol) and close to ivermectin (-8,5 kcal/mol). The interaction resulted from two hydrogen bonds with amino acids ARG A131 and ASP A289 at distance of 15Å and 2,49 Å, respectively. The inhibition site of beta-sitosterol was similar to that of ivermectin. This research revealed the potential use of cabya for covid-19 treatment through restriction of molecular binding between virus and receptor.
Environmental Studies; Cabya; Piper retrofractum Vahl; covid-19; main protein; docking; in silico; Pandemics; Receptors; Amino acids; Ivermectin; Binding; Severe acute respiratory syndrome coronavirus 2; Drugs; Viral diseases; Economic impact; Chloroquine; Hydrogen bonding; Viruses; Molecular docking; Protease; Severe acute respiratory syndrome; Hydrogen bonds; Herbal medicine; Coronaviruses; Enzymes; Proteinase; Piper retrofractum
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Collection:
Databases of international organizations
Database:
ProQuest Central
Language:
English
Journal:
IOP Conference Series: Earth and Environmental Science
Year:
2022
Document Type:
Article
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