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290882

New Oxadiazole/ Benzimidazole Hybrids: Design, Synthesis, and Molecular Docking Studies.

Article

Last updated: 03 Jan 2025

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Subjects

-

Tags

Analytical and Medicinal Chemistry

Abstract

FFive new oxadiazole/benzimidazole hybrids were designed and synthesized as EGFR inhibitors. The structure of the new compounds was confirmed with 1H NMR and 13C NMR as well as elemental analyses. Molecular docking studies were done to investigate their binding mode in ATP binding site of EGFR. The synthesized hybrids exhibited good binding in EGFR binding site. The thiol tautomers got better docking scores than thione ones. The docking scores of hybrids ranged from -7.4 kcal/mol to -8.7 kcal/mol which were comparable to that of the co-crystalized ligand Erlotinib (score = -9.7 kcal/mol). In silico physicochemical and pharmacokinetic properties prediction of them indicated that they have drug like properties.

DOI

10.21608/jabps.2023.190430.1179

Keywords

Benzimidazole, 1,3,4-oxadiazole, EGFR inhibitors

Authors

First Name

Fatma

Last Name

Hagar

MiddleName

-

Affiliation

Department of Medicinal Chemistry, Faculty of Pharmacy, Minia University, 61519-Minia, Egypt.

Email

drfatmafouad@gmail.com

City

-

Orcid

-

First Name

Samar

Last Name

Abbas

MiddleName

H

Affiliation

Department of Medicinal Chemistry, Faculty of Pharmacy, Minia University, 61519-Minia, Egypt

Email

drsamar77@hotmail.com

City

Minia

Orcid

0000-0002-9586-2644

First Name

Ahmed

Last Name

Sayed

MiddleName

M

Affiliation

Pharmacognosy Department, School of Pharmacy, Nahda University, Beni-Suef, Egypt.

Email

ahmedpharma8530@gmail.com

City

Beni Suef

Orcid

-

First Name

Dalia

Last Name

Abdelhamid

MiddleName

-

Affiliation

Department of Medicinal Chemistry, Faculty of Pharmacy, Minia University, 61519-Minia, Egypt.

Email

dalia_abdelhameed@mu.edu.eg

City

-

Orcid

-

First Name

Mohamed

Last Name

Osman

MiddleName

-

Affiliation

Medicinal Chemistry Department, Faculty of Pharmacy, Minia University.

Email

abulnil@hotmail.com

City

Minia

Orcid

-

Volume

6

Article Issue

2

Related Issue

40490

Issue Date

2023-04-01

Receive Date

2023-01-29

Publish Date

2023-04-01

Page Start

97

Page End

106

Print ISSN

2535-1869

Online ISSN

2535-2040

Article File

JABPS_Volume 6_Issue 2_Pages 97-106.pdf

PDF . 871.5kB

Link

https://jabps.journals.ekb.eg/article_290882.html

Detail API

https://jabps.journals.ekb.eg/service?article_code=290882

Order

6

Type

Original Article

Type Code

522

Publication Type

Journal

Publication Title

Journal of advanced Biomedical and Pharmaceutical Sciences

Publication Link

https://jabps.journals.ekb.eg/

MainTitle

New Oxadiazole/ Benzimidazole Hybrids: Design, Synthesis, and Molecular Docking Studies.

Details

Type

Article

Created At

23 Dec 2024