A study of drug candidates derived from pleconaril for inhibiting coxsackievirus B3 (Cvb3) by ADMET, molecular docking, molecular dynamics and retrosynthesis
Youness Moukhliss
1
,
Yassine Koubi
1
,
Marwa Alaqarbeh
2, 3
,
Nada Alsakhen
4
,
Samer Hamzeh
4
,
Hamid Maghat
1
,
Abdelouahid Sbai
1
,
Mohammed Bouachrine
1, 5
,
Tahar Lakhlifi
1
1
Molecular Chemistry and Natural Substances Laboratory (MCNSL), Department of Chemistry, Faculty of Science, University of Moulay Ismail, Meknes, Morocco
|
2
National Agricultural Research Center, Al-Baqa, 19381, Jordan
|
3
National Agricultural Research Center, Al-Baqa, Jordan
|
Publication type: Journal Article
Publication date: 2022-04-27
scimago Q2
wos Q3
SJR: 0.493
CiteScore: 5.0
Impact factor: 2.5
ISSN: 11440546, 13699261
Materials Chemistry
General Chemistry
Catalysis
Abstract
In the light of the serious diseases attributed to it, there is an urgent and inescapable need to hunt for antiviral medications for Coxsackievirus B3 (CVB3). The current study looked at four drug candidates (P1–P4) derived from pleconaril, which has antiviral activity against CVB3. According to Lipinski's guidelines, two candidates P3 and P4 can be considered drugs based on the results obtained after evaluating the physicochemical and ADMET properties. The high antiviral activity of these two candidates (pIC50 = 11.063 for P3 and pIC50 = 9.580 for P4), with reference to a control compound (MA: pIC50 = 8.523), was explained by different parameters generated after optimizing their geometries employing the Gaussian09 program suite with the hybrid density functional B3LYP and 6-31G(d,p) basis sets, molecular docking analysis (ΔG (Gibbs energy), FF (full fitness) bonding modes) using the SwissDock server and the molecular dynamics (MD) analysis. The principle of retrosynthesis allowed us to draw a path for the synthesis of these drug candidates. This study may add more valuable and useful information to optimize new pleconaril derivatives.
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17
Total citations:
17
Citations from 2024:
11
(64.7%)
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GOST
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Moukhliss Y. et al. A study of drug candidates derived from pleconaril for inhibiting coxsackievirus B3 (Cvb3) by ADMET, molecular docking, molecular dynamics and retrosynthesis // New Journal of Chemistry. 2022. Vol. 46. No. 21. pp. 10154-10161.
GOST all authors (up to 50)
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Moukhliss Y., Koubi Y., Alaqarbeh M., Alsakhen N., Hamzeh S., Maghat H., Sbai A., Bouachrine M., Lakhlifi T. A study of drug candidates derived from pleconaril for inhibiting coxsackievirus B3 (Cvb3) by ADMET, molecular docking, molecular dynamics and retrosynthesis // New Journal of Chemistry. 2022. Vol. 46. No. 21. pp. 10154-10161.
Cite this
RIS
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TY - JOUR
DO - 10.1039/d2nj01397e
UR - https://xlink.rsc.org/?DOI=D2NJ01397E
TI - A study of drug candidates derived from pleconaril for inhibiting coxsackievirus B3 (Cvb3) by ADMET, molecular docking, molecular dynamics and retrosynthesis
T2 - New Journal of Chemistry
AU - Moukhliss, Youness
AU - Koubi, Yassine
AU - Alaqarbeh, Marwa
AU - Alsakhen, Nada
AU - Hamzeh, Samer
AU - Maghat, Hamid
AU - Sbai, Abdelouahid
AU - Bouachrine, Mohammed
AU - Lakhlifi, Tahar
PY - 2022
DA - 2022/04/27
PB - Royal Society of Chemistry (RSC)
SP - 10154-10161
IS - 21
VL - 46
SN - 1144-0546
SN - 1369-9261
ER -
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BibTex (up to 50 authors)
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@article{2022_Moukhliss,
author = {Youness Moukhliss and Yassine Koubi and Marwa Alaqarbeh and Nada Alsakhen and Samer Hamzeh and Hamid Maghat and Abdelouahid Sbai and Mohammed Bouachrine and Tahar Lakhlifi},
title = {A study of drug candidates derived from pleconaril for inhibiting coxsackievirus B3 (Cvb3) by ADMET, molecular docking, molecular dynamics and retrosynthesis},
journal = {New Journal of Chemistry},
year = {2022},
volume = {46},
publisher = {Royal Society of Chemistry (RSC)},
month = {apr},
url = {https://xlink.rsc.org/?DOI=D2NJ01397E},
number = {21},
pages = {10154--10161},
doi = {10.1039/d2nj01397e}
}
Cite this
MLA
Copy
Moukhliss, Youness, et al. “A study of drug candidates derived from pleconaril for inhibiting coxsackievirus B3 (Cvb3) by ADMET, molecular docking, molecular dynamics and retrosynthesis.” New Journal of Chemistry, vol. 46, no. 21, Apr. 2022, pp. 10154-10161. https://xlink.rsc.org/?DOI=D2NJ01397E.