Lead Screening for HIV of C-C Chemokine Receptor Type 5 Receptor Inhibited by Traditional Chinese Medicine

Abstract

The acquired immunodeficiency syndrome (AIDS), caused by the human immunodeficiency virus (HIV), has become a serious world-wide problem because of this disease's rapid propagation and incurability. Recent research has pointed out that the C-C chemokine receptor type 5 (CCR5) is an important target for HIV infection. The traditional Chinese medicine (TCM) database (http://tcm.cmu.edu.tw/) has been screened for molecular compounds that, by simulating molecular docking and molecular dynamics, may protect CCR5 against HIV. Saussureamine C, 5-hydroxy-L-tryptophan, and abrine are selected based on the docking score being higher than Maraviroc and other TCM compounds. The molecular dynamics are helpful in the analysis and detection of protein-ligand interactions. According to the docking poses, hydrophobic interactions, and hydrogen bond variations, this research surmises TRP86, TYR108, GLN194, TYR251, and GLU283 are the main regions of important amino acids in CCR5. In addition to the detection of TCM compound efficacy, we suggest saussureamine C is better than the others for maintaining protein composition during protein-ligand interaction, based on the structural variation.

HIV Vaccine Preparedness among Men Who Have Sex with Men in Taiwan: Sociocultural and Behavioral Factors

“…20,25 In some Asian contexts, TCM has been seen as complementary to Western medicine, 26 while in others it has been understood as obviating the need for Western medicine. 27 In Taiwan and China, TCM use by people living with HIV was associated with reduced side effects from antiretroviral treatment 28 and improved immune functioning, 29,30 suggesting evidence for complementary usage. Despite high levels of TCM use (28% past year) in Taiwan, 31,32 as in many other Chinese societies, the implications of TCM use for HIV vaccines have not been reported.…”

A systematic approach to prioritize drug targets using machine learning, a molecular descriptor-based classification model, and high-throughput screening of plant derived molecules: a case study in oral cancer

“…40,41 In particular, there is a keen interest in inhibiting protein receptors by screening small-molecules from databases of natural compounds. [42][43][44][45][46][47] The molecules of plant origin possess various potential properties, including anti-diabetic, anti-tuberculosis, 48 and even anti-cancer properties. [49][50][51][52] Additionally, plant based small-molecules also possess none or comparatively lesser side-effects; therefore, there is a growing interest in deriving these molecules for large-scale drug discovery.…”