In Silico Screening of Bioactive Compounds from Syzygium cumini L. and Moringa oleifera L. Against SARS-CoV-2 via Tetra Inhibitors
Nur Sofiatul Aini, Viol Dhea Kharisma, Muhammad Hermawan Widyananda, Ahmad Affan Ali Murtadlo, Rasyadan Taufiq Probojati, Dora Dayu Rahma Turista, Muhammad Badrut Tamam, Vikash Jakhmola, Devni Prima Sari, Muhammad Thoriq Albari, Devi Pernamasari, Muhammad Arya Ghifari, Muhammad Raffi Ghifari, Riso Sari Mandeli, Muhardi Muhardi, Budhi Oktavia, Trisna Kumala Sari, Titi Sriwahyuni, Putri Azhari, Mirella Fonda Maahury, ANM Ansori, Rahadian Zainul
Abstract
The global pandemic of COVID-19 has caused disastrous consequences for both humans and the economy. The purpose of this study was to determine the potential of juwet (Syzygium cumini L.) and moringa (Moringa oleifera L.) as inhibitors of RBD spike, helicase, Mpro, and RdRp activity of SARS-CoV-2 with an in-silico approach. Samples were obtained from PubChem and RSCB PDB databases. The drug similarity analysis was determined using Swiss ADME and the Lipinski rule of five. Prediction of antivirus probabilities is carried out with PASS Online. Molecular screening is performed by molecular docking using PyRx. Visualization was used using PyMol and Discovery Studio. The bioactive compounds with the best antiviral potential had the lowest affinity bonds to the target proteins against RBD spike, helicase, Mpro, and RdRp of SARS-CoV-2. Results show that ellagic acid from java plum and myricetin from moringa have the best potential as potential antivirals. However, more research is required to validate the results of these computational predictions.