PREDIKSI INTERAKSI BEBERAPA SENYAWA DALAM KULIT BUAH DELIMA (PUNICA GRANATUM L.) SEBAGAI INHIBITOR PROTEASE SARS-COV DAN SARS-COV-2 SERTA TOKSISITAS SECARA IN SILICO

• Main Author: Febrianti, Melinda
• Format: Final Project
• Language: Indonesia
• Online Access: https://digilib.itb.ac.id/gdl/view/51305
• Institution: Institut Teknologi Bandung

Severe Acute Respiratory Syndrome (SARS) is a respiratory infectious disease caused by SARS-CoV that spreads so fast in 2003. In December 2019, a new infectious outbreak called as Corona Virus Disease 2019 (COVID-19) caused by SARS-CoV-2 emerged. There has been no specific therapy or drug approved to treat human coronavirus. Natural product could become an alternative therapy for COVID-19 and SARS. Pomegranate (Punica granatum L.) was reported to show antiviral effect. This research aims to ??±¸ð®????±ã? ? ?± ?±±??????®??????¸ as inhibitor candidate for SARS-CoV and SARS-CoV-2 proteases, and predict their toxicity. Proteins used in this study are SARS-CoV-2 main protease or 3-chymotripsinlike protease (PDB ID: 6LU7), SARS-CoV main protease (PDB ID: 2ZU5) and SARS-CoV papain-like protease (PDB ID: 4OW0). Compound?????????????structures were made with Gaussiew 5.0 and optimized by Gaussian 09W. After the docking was validated, compounds were docked into target protein using AutoDock v.4.2.3. The docking results were evaluated by using Discovery Studio. Toxicity prediction was performed by using ECOSAR and Toxtree. The compunds were predicted as inhibitor candidate based on amino acid residue and energy binding are ellagic acid with binding energy -10,12 Kcal/mol for main protease SARS-CoV-2, and gallocathecin with binding energy -11,99 Kcal/mol for main protease and -10,51 Kcal/mol for papain-like protease SARS-CoV. Ellagic acid and g ???® ?í±®ð?????? ???ð®ð???±?± ??±¸ð®?±¸ ??¸±? ?± ­ ?±¸ ??????????K????!??????????? ãð® ®ð¸????????ð®ð??? ???±¸ð®?±¸ íðãí ­ ?±¸ ?? ????? ?±????±? ?¸ ????±?ðã?ð??????????? ??????±­ ?±????? ???® ?í±®ð?????????ð®ð??? ???±¸ð®?±¸ íðãí ­ ?±¸ ????????±? TTC and moderate based on Cramer rules.