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135129

Molecular Dynamic Study and Synthesis of 1H-benzo[d]imidazole-5-carboxamide Derivatives as Inhibitors for Yellow Fever and Zika Virus Replication

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Last updated: 22 Jan 2023

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Abstract

Flaviviridae family comprises the flavivirus genotype that represents a significant world health problem as it includes the Yellow fever virus (YFV) and Zika virus (ZIKV) which are responsible for large outbreaks and for which novel therapies are in urgent demand. The benzimidazole scaffold has been widely reported for its antiviral activity, and hence a new series of 1H-benzo[d]imidazole-5-carboxamide derivatives (VIIa-x, VIIIa-h & IXa, b) was designed, synthesized, and biologically evaluated for their antiviral activity. 5 Compounds (VIId, VIIe, VIIh, VIIn and VIIt) showed antiviral activity against YFV in the low micromolar range using the human hepatoma Huh-7 cells and Vero cells. One compound (VIId) exhibited activity on both YFV (EC50=1.7 ± 0.8µM) and ZIKV (EC50=4.5 ± 2.1µM). Molecular docking and molecular dynamics simulation studies were conducted to understand the SAR of newly synthesized compounds, to explore the potential target of compound VIId and to investigate the possible binding mode to its target.

DOI

10.21608/aps.2020.34690.1036

Keywords

1H-benzo[d]imidazole, Flavivirus, Yellow Fever virus, Zika Virus, Molecular dynamics simulation

Authors

First Name

Madonna

Last Name

Mitry

MiddleName

M. A.

Affiliation

Pharmaceutical Chemistry Department, Faculty of Pharmacy, Ain Shams University, Cairo 11566, Egypt

Email

madonna.michael@pharma.asu.edu.eg

City

Cairo

Orcid

-

First Name

Amr

Last Name

El-Araby

MiddleName

-

Affiliation

Department of pharmaceutical chemistry, Faculty of pharmacy, Ain Shams university

Email

amr.m.amin@pharma.asu.edu.eg

City

Cairo

Orcid

-

First Name

johan

Last Name

Neyts

MiddleName

-

Affiliation

Department of Microbiology, Immunology and Transplantation, Rega Institute for Medical Research, Laboratory of Virology and Chemotherapy, Herestraat 49, 3000 Leuven, Belgium.

Email

johan.neyts@kuleuven.be

City

-

Orcid

-

First Name

Suzanne

Last Name

Kaptein

MiddleName

-

Affiliation

Department of Microbiology, Immunology and Transplantation, Rega Institute for Medical Research, Laboratory of Virology and Chemotherapy, Herestraat 49, 3000 Leuven, Belgium.

Email

suzanne.kaptein@kuleuven.be

City

-

Orcid

-

First Name

Rabah

Last Name

Serya

MiddleName

A. T.

Affiliation

Pharmaceutical Chemistry Department, Faculty of Pharmacy, Ain Shams University, Cairo 11566, Egypt

Email

rabah@pharma.asu.edu.eg

City

Cairo

Orcid

-

First Name

Nermin

Last Name

Samir

MiddleName

-

Affiliation

Department of pharmaceutical chemistry, Faculty of pharmacy, Ain Shams university

Email

nerminsamir@pharma.asu.edu.eg

City

Cairo

Orcid

0000-0002-8654-5540

Volume

4

Article Issue

2

Related Issue

20170

Issue Date

2020-12-01

Receive Date

2020-07-10

Publish Date

2020-12-01

Page Start

145

Page End

180

Print ISSN

2356-8380

Online ISSN

2356-8399

Article File

APS_Volume 4_Issue 2_Pages 145-180.pdf

PDF . 1.4MB

Link

https://aps.journals.ekb.eg/article_135129.html

Detail API

https://aps.journals.ekb.eg/service?article_code=135129

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Type

Original Article

Type Code

657

Publication Type

Journal

Publication Title

Archives of Pharmaceutical Sciences Ain Shams University

Publication Link

https://aps.journals.ekb.eg/

MainTitle

-

Details

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Article

Created At

22 Jan 2023