Antioxidant, antiproliferative properties, and in silico structure-based identification of drug-like metabolites in Antigonon leptopus and Chromolaena Odorata leaf extracts

https://doi.org/10.70228/CBJ2023047

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ABSTRACT

Invasive plant species (Antigonon leptopus and Chromolaena odorata) are known to produce a wide array of natural products with prospected relevance in combatting cancer. Thus, this study aimed to assess the antioxidant and antiproliferative activities of A. leptopus (ALE) and C. odorata (COE) leaf extracts, profile their secondary metabolites, and predict their pharmacokinetics, toxicity, and cancer cell line cytotoxicity using in silico tools. A. leptopus leaf extracted with 70 % (v/v) ethanol contained alkaloids, coumarins, flavonoids, glycosides, saponins, and tannin. C. odorata confirmed the presence of similar phytochemicals except for the absence of alkaloids. The relatively higher antioxidant and antiproliferative potency of ALE could be attributed to its higher total phenolic content, almost three-folds that of COE. Gas Chromatography-Mass Spectrometry profiling reported 21 putative metabolites in ALE and eight from COE. Screening using in silico tools based on their pharmacokinetics, toxicity, and predicted cancer-cell line cytotoxicity identified ten drug leads. These drug leads have druglike physicochemical properties; orally bioavailable with high gastrointestinal absorption and low-to-nontoxicity. Furthermore, they are predicted to be bioactive against various cancer cell lines, with probabilities >0.5. These indicate that A. leptopus and C. odorata leaf extracts have viable antioxidant and antiproliferative compounds that may prevent or inhibit carcinogenesis.

Keywords: Cadena de amor, hagonoy, invasive species, anticancer, natural product