Comprehensive Phytochemical Profiling, GC-MS Analysis, Molecular Docking and Antiproliferative Activity of Ethanol Fraction of <i>Tabernaemontana coronaria</i> and <i>Thunbergia alata</i>

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Objective: Current study involves the phytochemical examination, GC MS testing of ethanol fraction of leaves of two plants Tabernaemontana coronaria and Thunbergia alata. Methods: Both ethanol fractions of selected plants were subjected to In vitro antiproliferative activity by employing MTT assay on A549 cell lines. Zebra Fish fin model and zebra fish embryo tests were employed to assess the fin regeneration and effect on angiogenesis respectively. Results: The phytochemical screening discovered existence of terpenoids, proteins, carbohydrates, phenols, tannins, saponins, flavonoids, glycosides, and alkaloids in both T. coronaria and T. alata. The GC MS profile of the ethanol portion of T. coronaria leaves identified 16 components, while the ethanol fraction of T. alata leaves had 14 components. The molecular docking experiments showed that compound 1 and compound 4 had favorable docking energies of -8.7 kcal.mol-1and -8.2 kcal.mol-1, correspondingly, in the site of JNK-1 kinase. Compound 4 established hydrogen bond interactions with Ser34 and Asp169 in the catalytic and DFG motif regions of the JNK-1, respectively. Compounds 3 and 7, with docking energies of -6.4 and -7.9 kcal.mol-1, correspondingly, also resided in active motif of JNK-1. Compound 2 had docking energy of -5.4 kcal.mol-1 and was well placed in the protein cavity. Regarding the binding of compounds in the KAS III, compound 4 had an excellent docking energy of -8.0kcal.mol-1, and compound 2 had docking energy -5.9 kcal.mol-1. Both compounds were well placed in the active pocket of KAS III macromolecule and established hydrogen bond interactions with Asn260 and Arg262. Compound 4 also established hydrophobic contacts with Arg46 and Arg223. Conclusion: The study states that T. coronaria and T. alata treatment strongly inhibited A549 cells viability, and cell volume expansion, which result in cell proliferation. Likewise, a noteworthy decrease in fin regeneration and reduction in percentage vessel growth was observed in zebra fish and embryo assays.