TY - JOUR
T1 - Synthesis, anticancer activity, molecular docking and molecular dynamics studies of some pyrazole–chalcone hybrids
AU - Al Otaibi, Ahmed A.
AU - Alshammari, Sinad L.
AU - Dhahi Alsukaibi, Abdulmohsen Khalaf
AU - Jamal, Azfar
AU - Rajendrasozhan, Saravanan
AU - Alenezi, Khalaf M.
AU - Hussain, Afzal
AU - Khan, Imran
AU - Mushtaque, Md
AU - Haque, Ashanul
N1 - Publisher Copyright:
© 2023 Informa UK Limited, trading as Taylor & Francis Group.
PY - 2023
Y1 - 2023
N2 - Four new hybrid compounds (H1–H4) bearing pyrazole (S1 and S2) and chalcone (P1 and P2) fragments were synthesized and characterized. Compounds were assayed for their ability to inhibit the proliferation of human lung (A549) and colon (Caco-2) cancer cell lines. Besides, toxicity against normal cells was determined using the human umbilical vein endothelial cells (HUVEC). In silico molecular docking, molecular dynamics (MD) simulation and absorption, distribution, metabolism, excretion, and toxicity (ADMET) studies were carried out to predict the binding modes, protein stability, drug-likeness and toxicity of the reported compounds. The in vitro anticancer activity of the tested compounds revealed dose-dependent cell-specific cytotoxicity. In silico studies revealed that the compounds have a good binding affinity, possess appropriate drug-likeness properties and have low toxicity profiles. Communicated by Ramaswamy H. Sarma.
AB - Four new hybrid compounds (H1–H4) bearing pyrazole (S1 and S2) and chalcone (P1 and P2) fragments were synthesized and characterized. Compounds were assayed for their ability to inhibit the proliferation of human lung (A549) and colon (Caco-2) cancer cell lines. Besides, toxicity against normal cells was determined using the human umbilical vein endothelial cells (HUVEC). In silico molecular docking, molecular dynamics (MD) simulation and absorption, distribution, metabolism, excretion, and toxicity (ADMET) studies were carried out to predict the binding modes, protein stability, drug-likeness and toxicity of the reported compounds. The in vitro anticancer activity of the tested compounds revealed dose-dependent cell-specific cytotoxicity. In silico studies revealed that the compounds have a good binding affinity, possess appropriate drug-likeness properties and have low toxicity profiles. Communicated by Ramaswamy H. Sarma.
KW - Anticancer
KW - chalcone
KW - molecular dynamics simulation
KW - pyrazole aldehydes
KW - toxicity
KW - viability
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UR - http://www.scopus.com/inward/citedby.url?scp=85153344244&partnerID=8YFLogxK
UR - https://www.mendeley.com/catalogue/54d54c41-37c5-3ca9-ad61-7977a50afe11/
U2 - 10.1080/07391102.2023.2199867
DO - 10.1080/07391102.2023.2199867
M3 - Article
C2 - 37071766
AN - SCOPUS:85153344244
SN - 0739-1102
SP - 1
EP - 11
JO - Journal of Biomolecular Structure and Dynamics
JF - Journal of Biomolecular Structure and Dynamics
ER -