In Silico Screening and Anticancer-Apoptotic Evaluation of Newly Synthesized Thienopyrimidine/Sulfonamide Hybrids

Overview

Journal Int J Mol Sci

Publisher MDPI

Specialties Biochemistry
Chemistry
Molecular Biology

Date 2023 Jul 14

PMID 37446005

Authors

Elshaymaa I Elmongy

Faizah A Binjubair

Ohoud Y Alshehri

Kholoud A Baeshen

Zaha A Almukhalfi

Hanan A Henidi

Affiliations

Soon will be listed here.

Abstract

This work describes the design and synthesis of new hybrids of thienopyrimidine and sulfonamides. The binding affinity of the prepared compounds to FGFR-1 enzyme and caspase-3 was investigated via molecular docking. The cytotoxic effect was estimated for the synthesized compounds against human breast cancer cell lines (MCF-7 and MDA-MB231) using Doxorubicin as a reference. All the tested compounds exhibited moderate to excellent anticancer efficacy against both tested cell lines, among which and were the best. All the synthesized compounds exhibited distinguishing selectivity index values greater than Doxorubicin. The influence of the new hybrids under inquiry was further examined on both FGFR-1 and Caspase-3. The results revealed that compound showed observed concordance between anti-proliferative activity and Caspase-3 activity. In respect to the compounds' effect on the apoptosis, compound significantly increased the population of late apoptotic cells and necrotic cells. In silico pharmacokinetic investigation revealed that compound showed the best intestinal absorption, BBB permeability, and, along with and , the best CNS penetrability.

Citing Articles

In Silico and In Vitro Investigation of Cytotoxicity and Apoptosis of Acridine/Sulfonamide Hybrids Targeting Topoisomerases I and II.

Badr M, Elmongy E, Elkhateeb D, Moemen Y, Khalil A, Ali H Pharmaceuticals (Basel). 2024; 17(11).

PMID: 39598399 PMC: 11597879. DOI: 10.3390/ph17111487.

The anticancer therapeutic potential of pyrimidine-sulfonamide hybrids.

Zhang P, Shi C, Dong T, Song J, Du G Future Med Chem. 2024; 16(9):905-924.

PMID: 38624011 PMC: 11249161. DOI: 10.4155/fmc-2024-0010.

Antimicrobial Evaluation of Sulfonamides after Coupling with Thienopyrimidine Coplanar Structure.

Elmongy E, Alanazi W, Aldawsari A, Alfaouri A, Binsuwaidan R Pharmaceuticals (Basel). 2024; 17(2).

PMID: 38399403 PMC: 10892651. DOI: 10.3390/ph17020188.

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