02041nas a2200241 4500008004100000245009900041210006900140260001400209300001200223490000700235520125000242100002501492700002501517700002901542700003501571700003201606700003101638700003001669700002201699700002101721700002101742856003601763 2022 eng d00aIn Silico Phytochemical Compounds Screening of Allium sativum Targeting the Mpro of SARS-CoV-20 aIn Silico Phytochemical Compounds Screening of Allium sativum Ta cJune 2022 a604-6090 v143 a

The global pandemic of coronavirus disease is still widely spread across the world causing catastrophic effect in both human life and global economy. By the end of year 2021, it has caused a total of 5.437.636 deaths across the world. Indonesia has rich plant biodiversity including medicinal plants that may be used for combating the virus. One of the commonly used medicinal plants comes from Allium species and it has been proved to have antiviral activity. Conducting an in silico study, we screened bioactive compounds that came from Allium sativum to fight against coronavirus through the inhibition of 3CL-Pro, one of the major protease that have an active role for viral replication. Molecular docking of compounds from Allium sativum to 3CL-Pro resulting in the discovery of 5 compounds that have the best binding affinity to 3CL-Pro, which are squalene, 1,4-dihydro-2,3-benzoxathiin 3-oxide, 1,2,3-propanetriyl ester, trans-13-octadecenoic acid and methyl-11-hexadecenoate with binding affinity of -7, -6.5, -5.9, -5.7 and -5.6 kcal/mol, respectively. It is very likely that these compounds can be candidates for therapeutic agents and these candidates need to be studied further.

1 aListiyani, Priscilla1 aKharisma, Viol, Dhea1 aAnsori, Arif, Nur Muhamm1 aWidyananda, Muhammad, Hermawan1 aProbojati, Rasyadan, Taufiq1 aMurtadlo, Ahmad, Affan Ali1 aTurista, Dora, Dayu Rahma1 aUllah, Md., Emdad1 aJakhmola, Vikash1 aZainul, Rahadian uhttps://phcogj.com/article/1808