MOLECULAR DOCKING BASED VIRTUAL SCREENING OF AROMATIC AMIDE AND AROMATIC ESTER DERIVATIVES AS POTENTIAL CANDIDATE FOR SERINE 2 TRANSMEMBRANE PROTEASE SERINE 2 (TMPRSS2) INHIBITOR

• Main Author: Angela, Jessica
• Format: Final Project
• Language: Indonesia
• Subjects: Kronologi
• Online Access: https://digilib.itb.ac.id/gdl/view/55337
• Institution: Institut Teknologi Bandung

COVID-19 pandemic caused by SARS-CoV-2 has become a global health concern since December 2019. Attempts on new antiviral drugs development have been done to fight COVID-19. Transmembrane protease serine 2 (TMPRSS2) is one of potential COVID-19 therapy targets as it plays a role to facilitate SARS-Cov-2 entry. TMPRSS2 activates SARS-CoV-2 spike protein and help fusion with membrane cell. The purpose of this research is to screen 48 aromatic amide and aromatic ester derivatives from Nigella sativa or black cumin as a potential inhibitor for TMPRSS2 and define the mechanism of inhibition. TMPRSS2 structure is predicted using I-TASSER and refined with MolProbity. The quality of the 3D structure is validated. The molecular docking simulation between compound or control with protein model is predicted using AutoDock Vina. The interaction between compound and control is analyzed using LigPlot+ and visualized using PyMol. As the result, compounds with code A10, D10, and A6 are potential candidate inhibitors of TMPRSS2 with the best docking score of -7,3 kcal/mol, - 7,3 kcal/mol, and -7,1 kcal/mol respectively. The inhibition mechanism of the three compounds is by interacting with Ser441 at the TMPRSS2 serine protease domain. Molecular docking approach can be utilized to demonstrate the interaction between compound and TMPRSS2 at the atomic level.