Molecular Dynamic simulation of HIV-1 Protease, Integrase and Reverse- transcriptase with Delta-9-tetrahydrocannabinol and Curcumin as two herbal ligands

Esmaeili Shaikhabad, Samaneh; Mosaddeghi, Hamid; Ravari, Fatemeh

doi:10.22034/ibhf.2024.208761

Molecular Dynamic simulation of HIV-1 Protease, Integrase and Reverse- transcriptase with Delta-9-tetrahydrocannabinol and Curcumin as two herbal ligands

Document Type : Original Article

Authors

Samaneh Esmaeili shaikhabad ¹

Hamid Mosaddeghi ²

Fatemeh Ravari ²

¹ Department of Science - Faculty of Basic Sciences - Payam Noor University - Mashhad, Iran

² Department of Chemistry, Payame Noor University, Tehran 19395-4697, Iran

10.22034/ibhf.2024.208761

Abstract

Abstract:

The HIV-1 virus has three important enzymes: protease, reverse transcriptase, and integrase, which are essential for its vital functions. The AIDS virus causes a significant number of deaths each year. Herbal drugs are inexpensive, have minimal side effects, and have been used for many years alongside conventional medicine. In fact, herbal medicine serves as the foundation for modern medicine. To inhibit the activity of this virus, we investigated two herbal drugs, Curcumin) CRC (and Delta-9-Tetrahydrocannabinol (THC (. After conducting 100 ns of molecular dynamics (MD) simulations for systems involving each of these three proteins in the presence of the ligands, we analyzed the simulated systems. The results, including RMSD (Root-mean-square deviations), Rg(radius of gyration), RMSF(Root-mean-square Fluctuation), SASA(Solvent Accessible Surface Area), DSSP (Dictionary of Secondary Structure of Proteins), and g_mmpbsa, indicate that both ligands can bind to the active sites of the proteins and inhibit HIV-1 activity. These MD simulation results suggest that both CRC and THC are effective inhibitors of HIV-1.

Keywords

Delta-9-Tetrahydrocannabinol or Dronabinol (THC)

Curcumin

Molecular Dynamics Simulation (MD Simulation)

HIV-1

Protease

Integrase

Reverse Transcriptase

Subjects