Anticancer, antimicrobial, insecticidal and molecular docking of sarcotrocheliol and cholesterol from the marine soft coral Sarcophyton Trocheliophorum

Abstract

The anticancer, antimicrobial, and insecticidal activities of sarcotrocheliol (1) and cholesterol (2) obtained from the soft coral Sarcophyton trocheliophorum (S. trocheliophorum) were intensively studied. According to this study, both compounds 1 and 2 showed potential cytotoxicity towards the human colorectal carcinomaHCT-116 (IC₅₀ 10.4, 11.8 µg/mL) and human liver carcinoma HepG2 cell lines (IC₅₀ 8.8, 12.0 µg/mL), respectively. Compounds 1 and 2 were evaluated as potential inhibitors of caspase-3, a member of the cysteine protease family, which is considered a key enzyme in inducing cell apoptosis. Results showed that compounds 1 and 2 have induced apoptosis via up-regulation of caspase-3. Sarcotrocheliol (1) displayed antimicrobial activity against P. aeruginosa (15 mm), B. subtilis (15 mm), M. luteus (14 mm) and C. albicans (15 mm), with a MIC of 1.5 µg/mL against the reported test microorganisms. On the other hand, cholesterol (2) showed less activity towards P. aeruginosa (10 mm), B. subtilis (14 mm), S. aureus (12 mm) and C. albicans (10 mm) with MICs of 3.0, 1.5, 1.5 and 3.0 µg/mL against the tested microorganisms, respectively. Larvicidal activity revealed that compounds 1 and 2 induced remarkable toxicity against the third instar larvae of the mosquito, Culex pipiens even at concentration of 2 ppm. Adulticidal activity data showed that tested compounds are distinctly potent toxicants against the housefly, Musca domestica adult females. Overall, compound 2induced much more insecticidal activity than 1, and M. domestica adult females were more sensitive to tested compounds than C. pipiens larvae. Computationally, Density Functional Theory (DFT) analyses revealed that compound 2 had a higher dipole moment and lower band gap energy when compared to compound 1. So, compounds 2 is chemically more reactive and less stable than compound 1. According to the molecular docking study against PDB IDs: 3KJF, 5UHF and 1ACJ, compounds 1 and 2 demonstrated their activity mode as anticancer, antimicrobial, and insecticidal agents. The compounds exerted many interactions and showed high binding to the proteins, recognizing their potential as drug candidates with broad bioactivities.