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271593

AN IN-SILICO STUDY OF SOME NATURAL AND SYNTHETIC COMPOUNDS AS POTENTIAL INHIBITORS FOR FACTOR XA

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Last updated: 04 Jan 2025

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Abstract

Recent research has demonstrated the significance of factor Xa and its inhibitors as a possible treatment approach. Since currently approved drugs have a wide variety of side effects, new anticoagulants must be developed. So, the goal of this in silico research is to find molecules that may act as factor Xa inhibitors. The structure of factor Xa (2w26) was obtained from the Protein Data Bank database, while the structures of the organic compounds were obtained from the ZINC database or via other means. In order to verify the anti-factor Xa action of these chemical compounds, iGemDock program was used to perform molecular docking. The compound (1) [5-hydroxy-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,7-bis(phenylmethoxy)chromen-4-one] showed the best interaction value against the 2w26 enzyme, and the binding energy was (–167.702 kcal/ mol); whereas the reference rivaroxaban was (–149.661 kcal/mol). These results lead to suggest new organic compounds as factor Xa inhibitors and further in vitro studies are required to confirm.

DOI

10.21608/bfsa.2022.271593

Keywords

factor Xa Inhibitors, iGemdock, Lipinski’s rule, Molecular docking

Authors

First Name

غالية

Last Name

صباغ

MiddleName

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Affiliation

Aleppo University

Email

ghaliaaa@hotmail.com

City

-

Orcid

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First Name

Lara

Last Name

AlBeik

MiddleName

-

Affiliation

Department of Pharmaceutical Chemistry and Quality Control, Faculty of Pharmacy, Aleppo University, Syria

Email

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City

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Orcid

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First Name

Ibrahim

Last Name

Hadid

MiddleName

-

Affiliation

Department of surgery, Faculty of Medicine, Aleppo University, Syria.

Email

alhadedibrahim@gmail.com

City

-

Orcid

-

Volume

45

Article Issue

2

Related Issue

37882

Issue Date

2022-12-01

Receive Date

2022-05-20

Publish Date

2022-12-01

Page Start

695

Page End

708

Print ISSN

1110-0052

Online ISSN

3009-7703

Article File

BFSA_Volume 45_Issue 2_Pages 695-708.pdf

PDF . 1.1MB

Link

https://bpsa.journals.ekb.eg/article_271593.html

Detail API

https://bpsa.journals.ekb.eg/service?article_code=271593

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271,593

Type

Original Article

Type Code

1,096

Publication Type

Journal

Publication Title

Bulletin of Pharmaceutical Sciences Assiut University

Publication Link

https://bpsa.journals.ekb.eg/

MainTitle

AN IN-SILICO STUDY OF SOME NATURAL AND SYNTHETIC COMPOUNDS AS POTENTIAL INHIBITORS FOR FACTOR XA

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Article

Created At

22 Jan 2023