作者
Adekunle Babajide Rowaiye, Yoroshi Joana Teca Mendes, Samson Ayodeji Olofinsae, John Breakthrough Oche, Oluwakemi Hannah Oladipo, Okiemute Ajiroghene Okpalefe, Joyce Oloaigbe Ogidigo
发表日期
2021/8/1
期刊
Heliyon
卷号
7
期号
8
出版商
Elsevier
简介
Objectives
The Human Telomerase enzyme has become a drug target in the treatment of cancers and age-related disorders. This study aims to identify potential natural inhibitors of the Human Telomerase from compounds derived from edible African plants.
Materials and methods
A library of 1,126 natural compounds was molecularly docked against the Telomerase Reverse Transcriptase (PDB ID: 5ugw), the catalytic subunit of the target protein. Curcumin, a known Telomerase inhibitor was used as the standard. The front-runner compounds were screened for bioavailability, pharmacokinetic properties, and bioactivity using the SWISSADME, PKCSM, and Molinspiration webservers respectively. The molecular dynamic simulation and analyses of the apo and holo proteins were performed by the Galaxy supercomputing webserver.
Results
The results of the molecular docking and virtual screening reveal Augustamine …
学术搜索中的文章
AB Rowaiye, YJT Mendes, SA Olofinsae, JB Oche… - Heliyon, 2021