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176762

Theoretical Drug Design, Molecular Docking And ADME Study Of New 1,3,4-Oxadiazole Derivatives: Promising Anticancer Agents Against Both Breast And Lung Cancers

Article

Last updated: 22 Jan 2023

Subjects

-

Tags

Pharmaceutical Chemistry

Abstract

Molecular docking simulation of seven (7) compounds of 2,5-Disubstituted-1,3,4-Oxadiazole was carried out so as to evaluate their theoretical binding affinities, targeting breast and lung cancers. The chemical structure of the molecules was accurately drawn using ChemDraw Professional 16.0 software. The designed compounds were checked for their selectivity towards ER and EGFR by using GOLD suite software. All the theoretically designed compounds exhibited excellent binding energies with the receptor active pocket and had promising activity with these proteins. Compound Y1 and Y2 shown the highest PLP Fitness values, with breast cancer protein ER , their values were (98.17, 98.15) respectively, and with lung cancer protein EGFR, their values were (98.88, 99.59)respectively. In-silico ADME and drug-likeness studies were performed by using the SwissADME server. The results showed that most of the compounds expected to be passively and highly absorbed from The GIT. Besides, all of the synthesized compounds satisfied the Rule of five (RO5).

DOI

10.21608/ejchem.2021.75663.3735

Keywords

Oxadiazole, Anticancer, Docking study, ADME Evaluation

Authors

First Name

Yaqeen Alhaqq

Last Name

F. Ghazi

MiddleName

-

Affiliation

Mustansiriyah University , College of Pharmacy

Email

dr.yaqeen95@uomustansiriyah.edu.iq

City

Baghdad

Orcid

0000-0002-0813-9897

First Name

Monther

Last Name

Mahdi

MiddleName

F.

Affiliation

pharmaceutical chemistry department, college of pharmacy, Mustansiriyah University, Baghdad- Iraq

Email

dr.monther.f71@uomustansiriyah.edu.iq

City

Baghdad

Orcid

0000000220694121

First Name

Ashour

Last Name

Dawood

MiddleName

H.

Affiliation

Al-Esraa University College , Baghdad-Iraq

Email

dr.ashouralsaedi@gmail.com

City

Baghdad

Orcid

0000-0002-3282-6080

Volume

64

Article Issue

11

Related Issue

27064

Issue Date

2021-11-01

Receive Date

2021-05-17

Publish Date

2021-11-01

Page Start

6,269

Page End

6,283

Print ISSN

0449-2285

Online ISSN

2357-0245

Link

https://ejchem.journals.ekb.eg/article_176762.html

Detail API

https://ejchem.journals.ekb.eg/service?article_code=176762

Order

13

Type

Original Article

Type Code

297

Publication Type

Journal

Publication Title

Egyptian Journal of Chemistry

Publication Link

https://ejchem.journals.ekb.eg/

MainTitle

-

Details

Type

Article

Created At

22 Jan 2023