Skrining Potensi Essential Oil Pogostemon Cablin Bent Secara In Silico dalam Penghambatannya terhadap ACE II dan TMPRSS2 sebagai Anti Covid-19

Abstract

Abstract. COVID-19 is a disease caused by a coronavirus class virusthat
is known to enter humans by means of the Spike protein (S) binding to
ACEII (Angiotensin Coverting Enzyme) and then being activated by
TMPRSS2 (Transmembrane Protease, Serine). COVID-19 has become a
pandemic, so it requires agents that act as anti-Covid-19. Pogostemos
cablin bent is an herb that contains EO (Essential oil) and is widely
grown in Indonesia. EO is known to have potential as an antivirus. This
study aims to predict the EO potential of P. Cablin as anticovid-19
through a molecular docking approach by measuring its inhibition of
ACE II (Q9BYF1) and TMPRSS2 (7MEQ). The inhibitory potential was
calculated from the binding affinity using Pyrex Autodock Vina software. The docking results are then visualized using Biovia Discovery
Studio and PyMOL. Prediction of physicochemical and pharmacokinetic
profiles through pKCsm web. The docking results showed that pachuoli
alcohol inhibited ACEII and TMPRSS2 with gibs energy of -7.7 kcal/mol,
respectively, through the interaction of hydrogen His 383 and Asp 415
and -5.8 kcal/mol through the interaction of hydrogen Leu 248. However, the mechanism of inhibition of pachuoli alcohol was different from
that of chloroquine (Clq) and napamosphate. Clq inhibits ACE II through
the amino acid residue Thr 282 with a gibs energy of -6.7 kcal/mol.
Nafamosfat inhibits TMPRSS2 through amino acid residues Ser 333, Pro
335, Tyr 337 with a gibs energy of -8.3 kcal/mol. Predictive results of
phytochemical screening and pharmacokinetic profiles indicate that
pachuoli alcohol is a potential drug candidate.