Bioactive Compounds from Purslane (Portulaca oleracea L.) and Star Anise (Illicium verum Hook) as SARS-CoV-2 Antiviral Agent via Dual Inhibitor Mechanism: In Silico Approach

Section: Resultsmentioning

confidence: 99%

In Silico Study of the Potential of Endemic Sumatra Wild Turmeric Rhizomes (Curcuma Sumatrana: Zingiberaceae) As Anti-Cancer

Rahman¹,

Rafia²,

Jethro³

et al. 2023

“…42 There are also pi-cation, pi-alkyl, pi-stacked amide, vdw, and unfavorable donor-donor bonds that form a relatively negative binding affinity. [43][44][45][46][47][48][49][50]…”

Section: Resultsmentioning

confidence: 99%

In Silico Screening of Bioactive Compounds from Garcinia mangostana L. Against SARS-CoV-2 via Tetra Inhibitors

Aini¹,

Kharisma²,

Widyananda³

et al. 2022

The global COVID-19 pandemic caused by SARS-CoV-2 has been the resulted of massive human deaths since early 2020. The purpose of this study was to determine the potential of mangosteen (Garcinia mangostana L.) as an inhibitor of RBD spike, helicase, Mpro, and RdRp activity of SARS-CoV-2 with an in silico approach. The samples were obtained from PubChem and RCSB PDB. Analysis of the similarity of the drug was carried out with the Swiss ADME on the basis of Lipinski rule of five. Prediction of antivirus probabilities was carried out using PASS Online. Molecular screening was performed using PyRx through molecular docking. Discovery Studio was used for visualization. The bioactive compounds with the highest antiviral potential were indicated with the lowest binding affinity to the targeted proteins RBD spike, helicase, Mpro, and RdRp of SARS-CoV-2. The results indicated that mangiferin has the greatest potential as a potential antiviral. However, more research is required to validate the results of these computational predictions.

“…Drug molecule analysis of compounds used five rules by Lipinski include mass molecule less than 500 Dalton, hydrogen bond donor less than 5, hydrogen bond acceptor less than 10, logP calculation (lipophilicity) less than 5, and molar reactivity about 40-130. 17,36 The result of Lipinski analysis showed that kaempferol and lignan compounds complied of five rules, however betulinic acid compound complied of three rules. Based on a statement of Kharisma et al that analysis for drug molecule of compounds prediction followed in minimal two from all Lipinski rules.…”

Section: Drug Molecule Analysis Of Compoundsmentioning

confidence: 99%

The Potential of Antivirus Compounds in Gletang (Tridax procumbens Linn.) in Inhibiting 3CLpro Receptor of SARS-CoV-2 Virus by In Silico

Islamiati¹,

Suryani²,

Adawiyah³

et al. 2023

SARS-CoV-2 virus has caused pandemic disease since the end of 2019. Virus transmission occurs through droplet and infects the host's respiratory tract rapidly. Viral propagation occurs through translation process of genome +ssRNA, then it being replicated forming some new body parts of virus and assemblied into virions that ready to infect. During the replication process, the translated viral genome in the form of polyprotein will be cut into smaller components by proteases, which one is 3CLpro. The presence of the 3CLpro receptor is used in drug development through in-silico molecular docking process to minimize failures before laboratory test. The antivirus compounds that used to inhibit the 3CLpro receptor are from gletang plant (Tridax procumbens Linn.). This study aim is to determine the value of binding affinity, the interaction between compounds and receptor, and the effect of drug components. The research was conducted by in-silico through the molecular docking process of 3CLpro receptor and antivirus compounds of gletang (Tridax procumbens Linn.), including betulinic acid, kaempferol and lignan. The results showed that the binding affinity of betulinic acid was -6.6 kcal/mol, kaempferol was -5.6 kcal/ mol and lignan was -5.4 kcal/mol. The interaction form of compounds and receptor was hydrogen bond, electrostatic, hydrophobic, and van der Waals. Compared to baicalein compound as a positive control with the value of binding affinity was -6.7 kcal/mol and its interaction with 3CLpro receptor, showed betulinic acid, kaempferol and lignan have smaller ability but they have the potential to inhibit the 3CLpro receptor.