Beta
ManageSearchChatDiscover
323954

In Silico ADME Prediction and Molecular Docking of 1,2,3-Triazole-based Compounds Against Human Aromatase Cytochrome P450

Article

Last updated: 23 Dec 2024

OverviewSimilar Items

Subjects

-

Tags

Section B: Pharmaceutical Analytical & Organic Chemistry, Medicinal & Biochemistry

Abstract

Objective: Inhibition of the human aromatase cytochrome P450 enzyme has been emphasized as being an efficient mechanism for reducing high estrogen levels in the treatment of breast cancer.  Methods: Molecular docking and in silico ADME predictions were performed for a set of 1,2,3-triazole-based compounds aiming for the discovery of new therapeutics targeting the human aromatase cytochrome P450 enzyme. Results: The results showed that compounds 1-3 are capable of binding to the enzyme active site, while compounds 4-8 and 9-11 are capable of binding to the potential allosteric sites 1 and 2 of the enzyme, respectively. Furthermore, all compounds 1-7 and 9-11 were predicted to be orally bioavailable, and compounds 1-3, 9, and 11 were anticipated to be blood-brain barrier permeants. Conclusion: Most of the designed compounds possessed relatively good binding affinities to the human placental aromatase cytochrome P450 enzyme and promising in silico ADME-related properties for further optimization towards developing novel human aromatase inhibitors.
 aromatase inhibitors.

DOI

10.21608/aprh.2023.225722.1231

Keywords

In Silico, ADME, Molecular docking, triazole, Aromatase Inhibitors

Authors

First Name

Ola

Last Name

Nosseir

MiddleName

-

Affiliation

Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Helwan University, Ain Helwan, Cairo 11795, Egypt

Email

ola.nosseir@pharm.helwan.edu.eg

City

-

Orcid

0000-0001-5182-0066

First Name

Yasmin

Last Name

Syam

MiddleName

M.

Affiliation

Department of Therapeutic Chemistry, National Research Center, Dokki, Cairo 12622, Egypt

Email

yasminsyam24@gmail.com

City

-

Orcid

-

First Name

Alaa

Last Name

Hashim

MiddleName

-

Affiliation

Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Helwan University, Ain Helwan, Cairo 11795, Egypt

Email

alaa.taher@pharm.helwan.edu.eg

City

-

Orcid

-

First Name

Radwan

Last Name

El-Haggar

MiddleName

-

Affiliation

Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Helwan University, Ain Helwan, Cairo 11795, Egypt

Email

radwan_elhaggar@pharm.helwan.edu.eg

City

-

Orcid

0000-0002-3878-9890

First Name

Manal

Last Name

Anwar

MiddleName

M.

Affiliation

Department of Therapeutic Chemistry, National Research Center, Dokki, Cairo 12622, Egypt

Email

manal.hasan52@live.com

City

-

Orcid

0000-0002-3967-4534

First Name

Wafaa

Last Name

Zaghary

MiddleName

-

Affiliation

Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Helwan University, Ain Helwan, Cairo 11795, Egypt

Email

wafaa.zaghary@pharm.helwan.edu.eg

City

Cairo

Orcid

0002-9037-9696

Volume

7

Article Issue

4

Related Issue

44185

Issue Date

2023-10-01

Receive Date

2023-07-30

Publish Date

2023-10-01

Page Start

232

Page End

242

Print ISSN

2357-0547

Online ISSN

2357-0539

Article File

APRH_Volume 7_Issue 4_Pages 232-242.pdf

PDF . 1.2MB

Link

https://aprh.journals.ekb.eg/article_323954.html

Detail API

https://aprh.journals.ekb.eg/service?article_code=323954

Order

4

Type

Research Article

Type Code

318

Publication Type

Journal

Publication Title

Journal of Advanced Pharmacy Research

Publication Link

https://aprh.journals.ekb.eg/

MainTitle

In Silico ADME Prediction and Molecular Docking of 1,2,3-Triazole-based Compounds Against Human Aromatase Cytochrome P450

Details

Type

Article

Created At

23 Dec 2024