TY - JOUR
T1 - Tea catechin as antiviral agent via apoptosis agonist and triple inhibitor mechanism against HIV-1 infection
T2 - A bioinformatics approach
AU - Kharisma, Viol Dhea
AU - Widyananda, Muhammad Hermawan
AU - Ansori, Arif Nur Muhammad
AU - Nege, Aondohemba Samuel
AU - Naw, Sin War
AU - Nugraha, Alexander Patera
N1 - Publisher Copyright:
© 2021 Journal of Pharmacy & Pharmacognosy Research.
PY - 2021/7
Y1 - 2021/7
N2 - Context: Human immunodeficiency virus (HIV) antiretrovirals that target the binding of viral enzyme are chosen as the lead solution in the treatment of HIV-1 infection, such as non-catalytic site integrase inhibitor (NCINI), nevirapine, and darunavir. There are natural compounds from specific plants that can be effective in treating HIV-1 infection such as tea catechin. Tea catechin administration causes a decrease in viral load and inhibition of entry mechanisms and an increased effect of apoptosis in infected cells. Aims: To identify the triple inhibitor mechanism in tea catechins against the three HIV-1 enzymes and apoptosis agonists through in silico approach as an innovation in handling HIV-1 infection. Methods: The 3D structure of tea catechin compounds from the database was examined, and then all target compounds were analyzed for druglikeness, molecular docking, pathway prediction, and molecular interactions to determine the potential of tea catechin compounds as antiviral HIV-1 in silico. Results: Tea catechin compounds have the potential to serve as antiviral against HIV-1 through apoptosis agonist and triple inhibitor mechanisms. Apoptosis occurs due to the interaction of tea catechins with pro-apoptotic proteins in cells, and the epigallocatechin gallate (EGCG) compound is a class of tea catechins with the same binding position as control. Conclusions: The binding of the EGCG molecule complex results in low binding energy. Therefore, it allows EGCG acts as a triple inhibitor in HIV-1 infection.
AB - Context: Human immunodeficiency virus (HIV) antiretrovirals that target the binding of viral enzyme are chosen as the lead solution in the treatment of HIV-1 infection, such as non-catalytic site integrase inhibitor (NCINI), nevirapine, and darunavir. There are natural compounds from specific plants that can be effective in treating HIV-1 infection such as tea catechin. Tea catechin administration causes a decrease in viral load and inhibition of entry mechanisms and an increased effect of apoptosis in infected cells. Aims: To identify the triple inhibitor mechanism in tea catechins against the three HIV-1 enzymes and apoptosis agonists through in silico approach as an innovation in handling HIV-1 infection. Methods: The 3D structure of tea catechin compounds from the database was examined, and then all target compounds were analyzed for druglikeness, molecular docking, pathway prediction, and molecular interactions to determine the potential of tea catechin compounds as antiviral HIV-1 in silico. Results: Tea catechin compounds have the potential to serve as antiviral against HIV-1 through apoptosis agonist and triple inhibitor mechanisms. Apoptosis occurs due to the interaction of tea catechins with pro-apoptotic proteins in cells, and the epigallocatechin gallate (EGCG) compound is a class of tea catechins with the same binding position as control. Conclusions: The binding of the EGCG molecule complex results in low binding energy. Therefore, it allows EGCG acts as a triple inhibitor in HIV-1 infection.
KW - Antiretrovirals
KW - Apoptosis
KW - Catechin
KW - Herbal medicine
KW - Human immunodeficiency virus
UR - http://www.scopus.com/inward/record.url?scp=85104200916&partnerID=8YFLogxK
M3 - Article
AN - SCOPUS:85104200916
SN - 0719-4250
VL - 9
SP - 435
EP - 445
JO - Journal of Pharmacy and Pharmacognosy Research
JF - Journal of Pharmacy and Pharmacognosy Research
IS - 4
ER -