KAJIAN IN SILICO AKTIVITAS ANTIPLATELET, ANTIOKSIDAN, DAN ANTIHIPERKOLESTEROLEMIA KONSTITUEN HERBA APIUM GRAVEOLENS DAN AKAR GLYCYRRHIZA GLABRA SEBAGAI OBAT TERAPI ATEROSKLEROSIS

• Main Author: Meylinda
• Format: Final Project
• Language: Indonesia
• Online Access: https://digilib.itb.ac.id/gdl/view/48386
• Institution: Institut Teknologi Bandung

Herbal medications recently get a lot of attention to be the choice of bioactive drugs for diseases, including atherosclerosis. Some plants stated to have benefit in atherosclerosis treatment were Apium graveolens dan Glycyrrhiza glabra. The purpose of this research was to predict these two samples’ benefit on atherosclerosis and the mechanisms behind, and also the mutagenicity and carcinogenicity of tested substances in both plants in silico. Tested substances were apigenin, ellagic acid, chlorogenic acid, gallic acid, isohamnetin, pyrogallol, and quercetin from herb of Apium graveolens; and 18-?- glycyrrhetic acid, biochanin A, formonentin, glabridin, isoliquiritigenin, liquiritigenin, naringenin, quinic acid, and rutin from root of Glycyrrhiza glabra. The structures of tested substances were drawn manually and optimized using Gaussian 09 software. Docking simulation was done using Autodock 4.2.6 between tested substance and target protein (validated with its synthesized drugs) from www.rcsb.org (COX-1, COX-2, GPIIb/IIIa, PAR1, HMG CoA reductase, dan xanthine oxidase). Carcinogenicity and mutagenicity predictions were done using PreADMET software in https://preadmet.bmdrc.kr/toxicity/. This research predicted that both samples’tested substance exhibited good affinity with target protein COX-1 COX-2, PAR1, and GP IIb/IIIa (except 18-?-glycyrrhetic acid and rutin). Affinity with HMG CoA reductase and xanthine oxidase could not be determined. Both tested plants were predicted to have carcinogenicity and mutagenicity activities.