In Silico Analysis of Selected Mikania Constituents As Human HMG-CoA Reductase, Human Inducible Nitric Oxide Synthase, and Human Squalene Synthase Inhibitory Agents

TL;DR

This study uses computer modeling to assess how 26 compounds from Mikania plants might inhibit three human enzymes linked to health and disease.

Contribution

The study identifies specific Mikania compounds with strong potential to inhibit hHMGR, hiNOS, and hSQS enzymes through in silico analysis.

Findings

Methyl-3,5-di-O-caffeoyl quinate showed strong binding to all three target enzymes.

Six compounds failed to bind to any of the enzymes.

The study provides insights into Mikania constituents' inhibitory potential against key human enzymes.

Abstract

Background

Numerous pharmacological activities have been reportedin Mikania species. In the present investigation, we aimed to evaluate 26 selected constituents of Mikania as potent inhibitory agents of human HMG-CoA reductase (hHMGR), human inducible nitric oxide synthase (hiNOS), and human squalene synthase (hSQS) using the in silico method.

Methodology

Twenty-six selected constituents of Mikania were investigated based on the docking behavior of three target enzymes, namely hHMGR, hiNOS, and hSQS, using the Cdocker method (Discovery Studio® 3.1, Accelrys, Inc., San Diego, CA).

Results

Docking analysis showed that methyl-3,5-di-O-caffeoyl quinate (MCQ) has the maximum binding energy (BE) (-39.63, -50.65, and -58.56 kcal/mol) with hHMGR, hiNOS, and hSQS enzymes. On the other hand, six ligands (kaurenoic acid (KAA), stigmasterol (SS), grandifloric acid (GA), kaurenol (KA), spathlenol (SP), and taraxerol (TA)) of Mikania failed to dock with either of the target enzymes (hHMGR, hiNOS, or hSQS).

Conclusions

The findings of the current study provide new insight regarding 26 selected ligands of Mikania as potent inhibitory agents of hHMGR, hiNOS, and hSQS.