Phytochemical Screening and in-Silico Drug-Likeness Properties of Phytocompounds of Ixora Coccinea Against Common Gynaecological Pathogens

Abstract

Medicinal plants continue to serve as an important source of bioactive compounds for the development of novel therapeutic agents. Ixora coccinea a member of the family Rubiaceae has been traditionally used in herbal medicine because of its diverse pharmacological properties. However, comprehensive investigations integrating phytochemical screening with computational drug discovery approaches against microbial targets associated with gynecological infections remain limited. The present study aimed to evaluate the phytochemical composition of Ixora coccinea leaf extracts and investigate the drug-likeness, pharmacokinetic properties, toxicity profile and molecular interactions of selected phytochemicals using In-silico approaches. Fresh leaves of Ixora coccinea were extracted separately using ethanol and distilled water and subjected to qualitative phytochemical screening. Phytochemicals reported in previous literature were further evaluated using SwissADME and pkCSM to determine physicochemical characteristics, drug-likeness and ADMET properties. Selected compounds were docked against six microbial target proteins associated with common gynecological pathogens using the HDOCK server. Physicochemical analysis identified seven compounds that satisfied the selected drug-likeness criteria and were retained for further investigation. ADMET prediction demonstrated favorable absorption, distribution, metabolism and excretion characteristics for most compounds, with no predicted hepatotoxicity or cardiotoxicity. Although two compounds showed predicted AMES mutagenicity and a few exhibited possible skin sensitization, the overall safety profile remained encouraging. Molecular docking analysis demonstrated that trans, trans-9,12-octadecadienoic acid exhibited the strongest binding affinity towards multiple microbial target proteins suggesting promising therapeutic potential. The findings indicate that Ixora coccinea leaves constitute a valuable source of bioactive phytochemicals with potential antimicrobial activity against pathogens associated with gynecological infections.