Study In-vitro and in-silico of ethylacetate extract and fractions of soft coral Lobophytum sp. towards Artemia salina Brine Shrim (BSLT)

Abstract

The article aims to describe the findings of chemical and pharmaceutical aspects of Lobophytum sp. from Southeast Sulawesi, Indonesia. Ethylacetate extract was fractionated by Vacuum liquid chromatography (VLC). Toxicity was evaluated by BSLT test, and the phytochemical screening and LCMSMS method were used to determine the chemical composition and molecular docking for in-silico study. The results showed that the ethylacetate extract was produced seven fractions namely Fraction A-G. The weight of each fraction was A (12.8% w/w), B (9.7%), C (10.1%), D (2.0%), E (7.0%), F (25, 3%) and G (11.5%). The toxicity potency of Fraction B is the most toxic with LC50 (mg/L) 26.70 ± 0.58. LCMSMS data indicated that the fraction B contains 19L-glukocyl-14-deoxy-11,12-didehydrographoside, 3-isoazmalicine, abietraticine, arachidonic acid, neociwujiaphenol, oxyphyliacinol, saurufuran B and some unidentified compounds with molecular formulas C37H46O7, C35H44O5, and C20H26O2. Based on computational simulations, Ar-Abietatriene and 3-Isoajmalicine have the potential to inhibit CDK-6. These compounds hinder the progression of the cell cycle and the proliferation of cancer cells by forming molecular interactions with residues Ile19, Val27, Ala41, Val77, Phe98, Val101, Leu152, and Ala162. This suggests their potential as anticancer agents. Thus, Fraction B can be continued for the anticancer evaluation.