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351728

Discovering new CDK2 inhibitors by molecular docking and drug-likeness-based virtual screening for potential anticancer uses.

Article

Last updated: 29 Dec 2024

Subjects

-

Tags

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

Abstract

Worldwide, cancer ranks as the second most lethal disease. There are several potential anticancer therapeutic targets, but CDK2 stands out. Not many third-generation CDK2 inhibitors targeting the kinase domain have made it to market yet, but there are plenty of first- and second-generation inhibitors on the market. Unfortunately, many of these drugs cause significant toxicity. In this study, we want to find new kinase inhibitors in the ZINC database that can block CDK2. This is why the ZINC database search, which is based on pharmacophores, and in-silico studies (ADMET, physicochemical, and drug-likeness) prediction has been used. Two active hits (ZINC89856030 and ZINC89867375) were found using a series of virtual screening analyses. Out of the two, ZINC89856030 exhibits the highest number of interactions inside the binding pocket, with a binding energy of -9.8 Kcal/mol. Both compounds showed promise as anticancer agents and as possible CDK2 inhibitors in the study and can be used for further assessment in vitro analysis to confirm their potentiality.

DOI

10.21608/erurj.2024.259776.1106

Keywords

Molecular docking, CDK2 inhibitors, Pharmacophore, ZINC database, Cancer

Authors

First Name

Mahmoud

Last Name

Elkotamy

MiddleName

S.

Affiliation

Pharmaceutical Chemistry Department, Faculty of Pharmacy, Egyptian Russian University, Badr City, Cairo 11829, Egypt.

Email

mahmoud-elkotamy@eru.edu.eg

City

-

Orcid

0000-0002-8449-1788

First Name

Mohamed

Last Name

Elgohary

MiddleName

K.

Affiliation

Pharmaceutical Chemistry Department, Faculty of Pharmacy, Egyptian Russian University, Badr City, Cairo 11829, Egypt.

Email

mohamed-elgohary@eru.edu.eg

City

10th of ramadan city

Orcid

0000-0002-8269-9526

First Name

Islam

Last Name

Elkelesh

MiddleName

A.

Affiliation

Pharmaceutical Chemistry Department, Faculty of Pharmacy, Egyptian Russian University, Badr City, Cairo 11829, Egypt.

Email

islam.assim@gmail.com

City

-

Orcid

-

First Name

Abdallah

Last Name

Hamdy

MiddleName

M.

Affiliation

Pharmaceutical Chemistry Department, Faculty of Pharmacy, Egyptian Russian University, Badr City, Cairo 11829, Egypt.

Email

abdallahmohammed84@yahoo.com

City

-

Orcid

abdallahmohammed84@yahoo.com

Volume

3

Article Issue

4

Related Issue

51327

Issue Date

2024-10-01

Receive Date

2023-12-31

Publish Date

2024-10-01

Page Start

1,589

Page End

1,614

Print ISSN

2812-6211

Online ISSN

2812-622X

Link

https://erurj.journals.ekb.eg/article_351728.html

Detail API

https://erurj.journals.ekb.eg/service?article_code=351728

Order

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Type

Original Article

Type Code

2,445

Publication Type

Journal

Publication Title

ERU Research Journal

Publication Link

https://erurj.journals.ekb.eg/

MainTitle

Discovering new CDK2 inhibitors by molecular docking and drug-likeness-based virtual screening for potential anticancer uses.

Details

Type

Article

Created At

29 Dec 2024