Herbal plants from Riau Province as inhibitors of COVID-19 binding to ACE2 receptor by computer aided molecular design an in-silico method

نویسندگان

چکیده

Corona Virus Disease (COVID-19) is announced as pandemic by World Health Organization (WHO) since 11th March 2020. Riau Province has many herbal plants e.g. Cheilocostus specious, Euphorbia hirta l, Cassia torra, Bryophyllum pinnatum, Daniella ensifollia, and Ziziphus mauritiana that can cure diseases there not report yet focusing on in-silico method using SARS-CoV-2 protease (PDB ID:6LU7). This study aims to reveal the potential of compounds contained in Herbal Plants anti through its binding protein receptors. The was conducted molecular docking Autodock Vina 1.5.6 drug ability studies Swiss ADME. results six active including diosgenin, tannin, triterpenoid, chrysophanol, flavone phytosterol were -8,3; -7,5; -7,2; -6,9; -6,9 respectively against affinity result for natural ligand COVID-19 (-6,1). indicates stronger bond between ACE2 inhibitors because value are higher than COVID-19. SwissADME show triterpenoid tannin violate some Lipinski Rules make their drug-likeness low. In general, all candidates antiviral but most one diosgenin specious.

برای دانلود باید عضویت طلایی داشته باشید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

An Overview of Computer Aided Design/Computer Aided Manufacturing (CAD/CAM) in Restorative Dentistry

Objective: To review the current knowledge of CAD/CAM in dentistry and its development in the mentioned field. Sources: An electronic search was conducted across Ovid Medline, complemented by manual search across individual databases, such as Cochrane, Medline and ISI Web of Science databases and Google Scholar for literature analysis on the mentioned topic. The studies were reviewed thoroughly...

متن کامل

Molecular docking and in silico ADME prediction of Ticagrelor as an antagonist of the P2Y12 receptor

The purpose of the present research work is prediction of electronic and physico-chemical properties of the novel medicinal compound Ticagrelor (AZD6140) using density functional theory (DFT) method. Firstly, its molecular structure was optimized at B3LYP/6-311++G(d,p) basis set of theory at room temperature. The global reactivity indices used to study the reactivity and stability of the title ...

متن کامل

Computer Aided Molecular Modeling Of Membrane Metalloprotease

Molecular modeling is a set of computational techniques for construction of 3D structure of a protein especially membrane bound proteins whose structures can not be elucidated using experimental techniques. These techniques has been applied in the study of membrane metalloproteases for comparing wild and mutated enzymes, docking inhibitors in the catalytic site and examination of binding pocket...

متن کامل

Fragment-based Binding Efficiency Indices in Bioactive Molecular Design: A Computational Approach to BACE-1 Inhibitors

One of the most important targets in Alzheimer disease is Beta site amyloid precursor protein cleaving enzyme-1 (BACE-1). It is a membrane associated protein and is one of the main enzymes responsible for amyloid β (Aβ) production. Up to now, a considerable number of peptidic and non-peptidic inhibitors of BACE-1 have been developed. Recently, small molecule BACE-1 inhibitors have attracted the...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

ژورنال

عنوان ژورنال: Journal of physics

سال: 2021

ISSN: ['0022-3700', '1747-3721', '0368-3508', '1747-3713']

DOI: https://doi.org/10.1088/1742-6596/1788/1/012019