Mycochemistry, antioxidant, anticancer activity, and molecular docking of compounds of F12 of ethyl acetate extract of Astraeus asiaticus with BcL2 and Caspase 3

Globally the current research is going for cancer disease management by different strategies as frequency and severity of this disease are increasing day by day. The fruit body of edible and tasty Astraeus asiaticus mushroom was extracted in ethyl acetate solvent (EA) and quantitative analysis revealed that it contained a significant amount of total phenols, flavonoids, and ascorbic acids. The FT-IR study revealed different functional groups in the extracts with different characteristic peak values. The GC/MS profile of AAEA (Astraeus asiaticus ethyl acetate) extract exhibited 61 compounds. The column chromatography of AAEA extract was performed and the F12 fraction demonstrated the greatest radical scavenging activity with an EC50 of 25.65 ± 4.82 µg. mLˉ¹. Mycochemistry (GC and mass spectrum) analysis showed that F12 was a mixture of six important compounds like Hexadecanoic acid, 3,4,5,6 Tetramethyloctane, 9,12-Octadecadienoic acid, 9,12-Octadecadienoic acid, methyl ester, 1-cyclododecyne, cis-9,10-Epoxyoctadecan-1-ol. The chemical properties of all six compounds were screened by SwissADME and pkCSM and AdmetSAR predictors. Out of them Hexadecanoic acid, 9,12-Octadecadienoic acid and 3,4,5,6 Tetramethyloctane, exhibited suitable properties for drug -preparation and they showed anticancer activity and antioxidant activity as per NIST data base and library search. We have tried to focus on anticancer compounds derived from the partial purification (F12) of mushroom extract (AAEA) from this edible mushroom against cancer (cervical, lung, and breast) cell lines. After 24 h of treatment, the percentages of cell growth inhibition of HeLa, MCF-7, and A549 cell lines by highest concentration (1500 µg. mL− 1) of F12 were 92.03 ± 6.21 a, 90.38 ± 4.53a, and 87.51 ± 5.36a % respectively and the IC50 values were 701 ± 11.54, 728.71 ± 10.53, and 806.88 ± 11.52 µg. mL− 1 respectively but the growth of normal cell HEK 293T was inhibited slightly (3.0%). The mechanism of anticancer effect of F12 (AAEAE) on cancer cell lines included induction of apoptosis, LDH leakage, and up regulation of gene expression levels of Caspase 3, Caspase 9, P53, and down regulation of BcL2 of all three cell lines. Molecular docking of the three important compounds (Hexadecanoic acid, 3,4,5,6 Tetramethyloctane and 9,12-Octadecadienoic acid), with apoptotic protein Caspase 3 and antiapoptotic protein BcL2 was done to find out the binding affinity, stability and drug- likeness properties of these chemicals. In conclusion, F12 fraction of AAEA extract of this mushroom containing six bioactive compounds was a promising antioxidant and anticancer agent and the use of this fraction in cancer treatment will be a novel study for future drug development.