Computational investigation of medicinal plants' active ingredient effects as a potential Zika virus treatment: molecular docking, molecular dynamics simulations, ADMET screening, and DFT.

contextRecent outbreaks of the Zika virus (ZIKV) worldwide have underscored its growing epidemiological significance, leading to its recognition as an international health concern. The steady annual rise in ZIKV cases has transformed it into a major challenge for global public health systems. Despite ongoing efforts, the development of effective therapeutic agents against the virus remains difficult. Among the promising avenues for treatment are natural products, particularly those derived from medicinal and aromatic plants.

methodsThese substances act as reservoirs of beneficial chemical compounds that can contribute to developing effective therapies. This work used computer methods to examine 26 bioactive molecules derived from plants as potential Zika inhibitors. Baicalin, epicatechin gallate, epigallocatechin gallate, isoquercetin, and sophoroflavenone are plant-derived bioactive molecules that have demonstrated significant stability at the active site of the receptor examined (PDB code: 5TFR). They provided intense binding energies and were also stabilized at the active site of the target receptor by standard hydrogen bonds. These results were validated by molecular dynamics simulation at 500 ns. The molecules chosen to meet essential therapeutic criteria, such as those of Lipinski, have good ADMET characteristics and are not toxic. As a result, they have excellent pharmacokinetic properties and appreciable bioavailability. The findings of this research strongly suggest that these five molecules could be potential inhibitors of anti-Zika action in the future.