Unearthing the inhibitory potential of phytochemicals from Lawsonia inermis L. and some drugs against dengue virus protein NS1: an in silico approach

Abstract

Dengue has received the status of an epidemic and endemic disease, with countless number of infections every year. Due to the unreliability of vaccines and non-specificity of drugs, it becomes necessary to find plant-based alternatives, with less harmful side effects. Lawsonia inermis L., is the sole source of dye, Mehendi. The rich repertoire of phytochemicals makes it useful, medicinally. The main objectives of the study are to explore the anti-dengue properties of the phytochemicals from Lawsonia inermis, and to shortlist potential candidates in curing the disease. Phytochemicals from the plant, and a set of drugs were screened and docked against NS1 protein, a less explored drug target, needed for maintenance of virus life cycle. Ligand screening and docking analysis concluded gallic acid, and chlorogenic acid to be good candidates, exhibiting high binding affinity and extensive interactions with the protein. From among the shortlisted drugs, only Vibegron showed effective binding affinity with NS1 protein with zero violations to the Lipinski’s Rule of 5. Molecular dynamic simulations, executed for a time period of 100 nanoseconds, reveal the performance of a ligand within a solvated system. Chlorogenic and gallic acid, formed more stable and compact complexes with protein, with stable energy parameters and strong binding affinity. This was further validated with snapshots taken every 50 nanoseconds, showing no change in binding site between the ligand and protein, within the stipulated time frame. It was interesting to see that, a phenol (chlorogenic acid), served as a better drug candidate, against the NS1 protein.

Communicated by Ramaswamy H. Sarma

Keywords:

• Dengue virus
• Lawsonia inermis
• phytochemicals
• docking
• molecular dynamics

Acknowledgments

I would like to covey my gratitude to West Bengal Department of Higher Education of Science and Technology and Biotechnology for financially aiding the project.

Authors’ contributions

DD contributed to data investigation, analysis and writing the manuscript. SG and DS were involved in revising and crosschecking the data analyzed. BM, SS and RB were involved with editing and supervising the research. DR was involved with designing, conceptualizing and reviewing the work.

Consent for publication

The authors show consent for the publication of this research work.

Data availability statement

The datasets analyzed in this study will be available from the corresponding author on request.

Disclosure statement

The authors show no competing interests.

Additional information

Funding

The research work has been financially funded by West Bengal Department of Higher Education of Science and Technology and Biotechnology, with a sanction number of 697 (Sanc.)/STBT-11012(11)/18/2021-ST SEC dated 7/10/2021.