In silico molecular docking for assessing anti-fungal competency of hydroxychavicol, a phenolic compound of betel leaf (Piper betle L.) against COVID-19 associated maiming mycotic infections.

Abstract

OBJECTIVE:

To investigate the inhibitory nature of hydroxychavicol against the COVID-19 associated mycotic infections, the present in silico study was performed in hydroxychavicol with the target Lanosterol 14 alpha demethylase and its competency was compared with four approved anti-fungal drugs.

SIGNIFICANCE:

The corona virus pandemic has drawn stark lines between rich nations and poor, and the occurrence of COVID-19 associated mycotic infections, mucormycosis epidemic stands as the latest manifestation. The increase in resistance in known fungal pathogens to the available anti-fungal drugs and side effects are the important demands that forced to search anti-fungal compounds from medicinal plants as therapeutic alternatives. During the fishing expedition, Piper betle L., gets tremendous attention for its rich source of medicinally important compounds. Among them, hydroxychavicol has the enormous supportive records against microbial growth.

METHODS:

Hydroxychavicol and the chosen drugs were retrieved from the Pubchem database and subjected to ADME analysis. The structure of the target of the chosen COVID-19 associated fungal pathogens was retrieved from PDB and unavailable protein structures were modeled using the Swiss Model and validated. Virtual screening (PyRx version 0.8) was performed and the interactions were visualized using BIOVIA Discovery Studio.

RESULTS:

ADME screening of hydroxychavicol was found to have clear reciprocity with the drug-likeliness nature and the subsequent molecular docking study revealed its good binding affinity toward the target protein suggesting its inhibitory nature.

CONCLUSION:

This study offers the possibility of making use of the suppressive nature of hydroxychavicol in the treatment of mycotic infections either exclusively/in synergistic approach.

• Authors: Vinusri Sekar, Gnanam Ramasamy, Caroline Ravikumar
• Journal: Drug development and industrial pharmacy (Drug Dev Ind Pharm) Vol. 48 Issue 5 Pg. 169-188 (May 2022) ISSN: 1520-5762 [Electronic] England
• PMID: 35311433 (Publication Type: Journal Article)

Chemical References

• Phenols
• Plant Extracts
• 2-hydroxychavicol
• Eugenol

Topics

• Eugenol (analogs & derivatives)
• Molecular Docking Simulation
• Phenols (analysis)
• Piper betle (chemistry)
• Plant Extracts (chemistry)
• Plant Leaves (chemistry)
• COVID-19 Drug Treatment