ABOUT INDEXING BOARD ARCHIVES AUTHOR GUIDELINES SUBMIT PAPER AUTHOR'S PAGE NEWS, EVENTS CONTACT
REVISTA DE CHIMIE
Cite as: Rev. Chim.
https://doi.org/10.37358/Rev.Chim.1949

OSIM Nr. R102355
ISSN Print 0034-7752
ISSN Online 2668-8212
Journal Metrics
* Impact Factor 2019: 1.755
* 5-Year IF: 1.351
* CiteScore: 2.2
* H index: 28
(InCites Journal Citation Reports)

REVISTA DE CHIMIE Latest Issue

LATEST ISSUE >>>

   Volume 72, 2021
   Volume 71, 2020
   Volume 70, 2019
   Volume 69, 2018
   Volume 68, 2017
   Volume 67, 2016
   Volume 66, 2015
   Volume 65, 2014
   Volume 64, 2013
   Volume 63, 2012
   Volume 62, 2011
   Volume 61, 2010
   Volume 60, 2009
   Volume 59, 2008
   Volume 58, 2007
 
<<<< back

Revista de Chimie (Rev. Chim.), Year 2021, Volume 72, Issue 3, 159-178

https://doi.org/10.37358/RC.21.3.8446

Sarkar Mohammad Abe Kawsar, Mohammed Anowar Hosen, Tasneem Sultana Chowdhury, Kazi Masud Rana, Yuki Fujii, Yasuhiro Ozeki

Thermochemical, PASS, Molecular Docking, Drug-Likeness and In Silico ADMET Prediction of Cytidine Derivatives against HIV-1 Reverse Transcriptase

Abstract:

In recent, millions of people are living with the human immunodeficiency virus type 1 (HIV-1), which causes acquired immunodeficiency syndrome. HIV-1 reverse transcriptase (RT) is one of the main viral targets for HIV-1 inhibition. Pyrimidine nucleoside derivative, 3′-azido-3′-deoxythymidine (AZT) is a highly active nucleoside inhibitor of human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT). In this work, hydroxyl (-OH) groups of cytidine structure were modified with different aliphatic and aromatic groups to get 5´-O-acyl- and 2´,3´-di-O-acyl derivatives and then employed for molecular modeling, molecular docking, biological prediction, and pharmacological studies. Herein, we relate the optimization of cytidine and its acylated analogues applying density functional theory (DFT) with B3LYP/3-21G level theory to explore their thermochemical and molecular electrostatic potential (MEP) properties. Prediction of activity spectra for substances (PASS) indicated promising antiviral, anti-carcinogenic, and antifungal functionality of these cytidine esters compared to the antibacterial activities. To support this observation, their cytotoxic prediction and molecular docking studies have been performed against HIV-1 reverse transcriptase (RT) (PDB: 3V4I). Most of the molecules studied out here could bind near the crucial catalytic binding site, Tyr181, Ile94, Ile382, Lys374, Val381, Val90, and Tyr34 of the HIV-1 reverse transcriptase (RT), and the molecules were surrounded by other active site residues like Gln332, Trp406, Asn265, Gly93, His96, Pro95, and Thr165. Finally, these novel molecules were analyzed for their pharmacokinetic properties which expressed that the combination of in silico ADMET prediction, toxicity prediction, and drug-likeness had shown a promising result. The study discusses the performance of molecular docking to suggest the novel molecules active against resistance mutants of RT and/or recombinant strains of HIV-1.
Keywords:
cytidine; density functional theory; HIV-1 reverse transcriptase (RT); MEP; PASS; in silico ADMET

Issue: 2021, Volume 72, Issue 3
Pages: 159-178
Publication date: 2021/7/29
https://doi.org/10.37358/RC.21.3.8446
download pdf   Download Pdf Article
Creative Commons License
This article is published under the Creative Commons Attribution 4.0 International License
Citation Styles
Cite this article as:
KAWSAR, S.M.A., HOSEN, M.A., CHOWDHURY, T.S., RANA, K.M., FUJII, Y., OZEKI, Y., Thermochemical, PASS, Molecular Docking, Drug-Likeness and In Silico ADMET Prediction of Cytidine Derivatives against HIV-1 Reverse Transcriptase, Rev. Chim., 72(3), 2021, 159-178.

Vancouver
Kawsar SMA, Hosen MA, Chowdhury TS, Rana KM, Fujii Y, Ozeki Y. Thermochemical, PASS, Molecular Docking, Drug-Likeness and In Silico ADMET Prediction of Cytidine Derivatives against HIV-1 Reverse Transcriptase. Rev. Chim.[internet]. 2021 Mar;72(3):159-178. Available from: https://doi.org/10.37358/RC.21.3.8446


APA 6th edition
Kawsar, S.M.A., Hosen, M.A., Chowdhury, T.S., Rana, K.M., Fujii, Y. & Ozeki, Y. (2021). Thermochemical, PASS, Molecular Docking, Drug-Likeness and In Silico ADMET Prediction of Cytidine Derivatives against HIV-1 Reverse Transcriptase. Revista de Chimie, 72(3), 159-178. https://doi.org/10.37358/RC.21.3.8446


Harvard
Kawsar, S.M.A., Hosen, M.A., Chowdhury, T.S., Rana, K.M., Fujii, Y., Ozeki, Y. (2021). 'Thermochemical, PASS, Molecular Docking, Drug-Likeness and In Silico ADMET Prediction of Cytidine Derivatives against HIV-1 Reverse Transcriptase', Revista de Chimie, 72(3), pp. 159-178. https://doi.org/10.37358/RC.21.3.8446


IEEE
S.M.A. Kawsar, M.A. Hosen, T.S. Chowdhury, K.M. Rana, Y. Fujii, Y. Ozeki, "Thermochemical, PASS, Molecular Docking, Drug-Likeness and In Silico ADMET Prediction of Cytidine Derivatives against HIV-1 Reverse Transcriptase". Revista de Chimie, vol. 72, no. 3, pp. 159-178, 2021. [online]. https://doi.org/10.37358/RC.21.3.8446


Text
Sarkar Mohammad Abe Kawsar, Mohammed Anowar Hosen, Tasneem Sultana Chowdhury, Kazi Masud Rana, Yuki Fujii, Yasuhiro Ozeki,
Thermochemical, PASS, Molecular Docking, Drug-Likeness and In Silico ADMET Prediction of Cytidine Derivatives against HIV-1 Reverse Transcriptase,
Revista de Chimie,
Volume 72, Issue 3,
2021,
Pages 159-178,
ISSN 2668-8212,
https://doi.org/10.37358/RC.21.3.8446.
(https://revistadechimie.ro/Articles.asp?ID=8446)
Keywords: cytidine; density functional theory; HIV-1 reverse transcriptase (RT); MEP; PASS; in silico ADMET


RIS
TY - JOUR
T1 - Thermochemical, PASS, Molecular Docking, Drug-Likeness and In Silico ADMET Prediction of Cytidine Derivatives against HIV-1 Reverse Transcriptase
A1 - Kawsar, Sarkar Mohammad Abe
A2 - Hosen, Mohammed Anowar
A3 - Chowdhury, Tasneem Sultana
A4 - Rana, Kazi Masud
A5 - Fujii, Yuki
A6 - Ozeki, Yasuhiro
JF - Revista de Chimie
JO - Rev. Chim.
PB - Revista de Chimie SRL
SN - 2668-8212
Y1 - 2021
VL - 72
IS - 3
SP - 159
EP - 178
UR - https://doi.org/10.37358/RC.21.3.8446
KW - cytidine
KW - density functional theory
KW - HIV-1 reverse transcriptase (RT)
KW - MEP
KW - PASS
KW - in silico ADMET
ER -


BibTex
@article{RevCh2021P159,
author = {Kawsar Sarkar Mohammad Abe and Hosen Mohammed Anowar and Chowdhury Tasneem Sultana and Rana Kazi Masud and Fujii Yuki and Ozeki Yasuhiro},
title = {Thermochemical, PASS, Molecular Docking, Drug-Likeness and In Silico ADMET Prediction of Cytidine Derivatives against HIV-1 Reverse Transcriptase},
journal = {Revista de Chimie},
volume = {72},
number = {3},
pages = {159-178},
year = {2021},
issn = {2668-8212},
doi = {https://doi.org/10.37358/RC.21.3.8446},
url = {https://revistadechimie.ro/Articles.asp?ID=8446}
}
 
<<<< back
 
PUBLISHING SECTION
Author Guidelines
 * Paper Drafting
 * Paper Template
 * Ethical Statement
 * Paper Submission
Ghidul Autorului (ro)
Submit Paper
Author's Page
Publishing Ethics
Peer Review Process
Open Access & Archiving Policy
 Search Authors
 LATEST NEWS
REvista de Chimie NUMAR OMAGIAL PETRU PONI.. detalii
REvista de Chimie Revista de Chimie - 70 de ani de aparitie neintrerupta.. detalii
dictionar English-Romanian Dictionary for Mechanical Engineering
(download pdf)
  News, Events
Crossref Member Badge
 DOI  logo
 Gold Open Access | Source=http://www.plos.org/  | Author=art designer at PLoS
Creative Commons License
 Conferences of Contemporary
 Chemistry
 Biblioteca Chimiei
 Materiale Plastice