Nuclear Magnetic Resonance Spectroscopy (NMR) guided structural characterization of Anti-leukemic secondary metabolite isolation from the sponge derived fungus Penicillium verruculosum (XWSO1F60) and its perspective In-silico docking.

Abstract

Abstract Background: Marine sponges are sedentary invertebrates that are found in temperate, arctic, and tropical climates. They are well known for contributing significant bioactive substances with pharmacological values which are recovered from the marine environment. Sponge-associated symbiotic microbes like bacteria and fungi tend to produce secondary metabolites which act as a defensive compound to protect the sponges from their predators. Sponge-associated fungal secondary metabolites are a diverse group of natural chemical products with biomedical relevance. Henceforth this study is aimed to evaluate the bioactive secondary metabolites produced by a sponge (Spongia officinalis) derived fungus Penicillium verruculosum (XWSO1F60). Results: An organic ethyl acetate extract of Penicillium verruculosum sponge-derived endophytic fungi from Spongia officinalis yielded ten different secondary metabolites as averufin (1), aspergilol-A (2), rac-butyrolactone (3), methyl emodin (4), tajixanthone hydrate (5), pseudaboydin A (6), rugluxanthone-B (7), cordyol-C (8), diorcinol (9), 2’-deoxythymidine (10), which are characterized by NMR spectral studies. All ten compounds were subjected were bioactivity screening of anticancer, antimicrobial, antituberculosis, and antiviral. Among those, averufin (1), shows strong anticancer activity towards human HL60 cell lines with the IC50 concentration of 1.005 (µm), as plausible to that of standard drug taxol. Consecutive molecular docking approach of averufin with HL60 antigens revealed that ligand target bindings of averufin with the HL60 antigens are very strong enough with good pharmacokinetic properties. Conclusion: As a concluding remark of this present investigation, sponge-derived fungus Penicillium verruculosum leads to the isolation of an anticancer metabolite named Averufin against the HL60-lung cancer cell line. Aspergilol-A is the first time reported from the fungus Penicillium verruculosum.