Anti-Microbial Activity and GC-MS Profiling of Leaves Extracts of Hyptis suaveolens: In vitro and In silico Studies

Abstract

Anti-microbial resistance turned into the main source of death universally, bringing about a critical requirement for the development of new, safe, and potent anti-microbial agents. Compounds retrieved from plants can be a fundamental source of new antibiotics. The Hyptis suaveolens plant is rich in anti-microbial phytochemicals. Here, we used the gas chromatography-mass spectrometry (GC-MS) approach for the quantitative and qualitative identification of bioactive compounds in the methanolic extract of Hyptis suaveolens leaves. Subsequently, anti-microbial activity, pharmacokinetics, and toxicological properties were predicted using in silico tools. The methanolic extract of Hyptis suaveolens leaves was found to have anti-microbial activity against all pathogenic strains (Escherichia coli, Staphylococcus aureus, Bacillus subtilis, Pseudomonas aeruginosa, Klebsiella pneumoniae, and Candida albicans). The methanolic crude extract shows the highest zone of inhibition against Candida albicans, Bacillus subtilis, and Staphylococcus aureus. The phytochemical, TLC, UV-VIS, and FTIR analyses represented the maximum absorption and functional groups of phytochemicals. GC-MS analysis revealed the presence of 34 secondary metabolites. In silico studies revealed that megastigmatrienone was the most active compound on dihydrofolate reductase (DHFR) in different organisms. It showed the best minimum binding energy (-6.8 kcal/mol). The methanolic crude extract of Hyptis suaveolens leaves showed powerful anti-microbial action against five types of bacteria and one fungus. Megastigmatrienone was the most bioactive compound, and it passed Lipinski's rule of 5 to determine the drug-likeness properties. Therefore, the compound Megastigmatrienone is further subjected to animal testing and clinical trials for its use as an anti-microbial agent with commercial values.