Journal ArticleDOI
Synthesis of 1,4-dihydropyrano[2,3-c]pyrazole derivatives and exploring molecular and cytotoxic properties based on DFT and molecular docking studies
Kasia Tórz,Ahmed M. Fouda,Mohammed A. A. El-Nassag,Mohammed A. A. El-Nassag,Ahmed A. Elhenawy,Ahmed A. Elhenawy,Ali A. Shati,Mohammad Y. Alfaifi,Serag Eldin I. Elbehairi,Mohammed Mehtab Alam,Ahmed M. El-Agrody +10 more
TLDR
In this article, frontier molecular orbitals (FMO), electron affinity (EA), ionization potential (IP) and molecular electrostatic potential (MEP) were carried out to understand the active sites and biological active nature of pyrano[2,3-c]pyrazole synthesized compounds.About:
This article is published in Journal of Molecular Structure.The article was published on 2022-02-05. It has received 12 citations till now. The article focuses on the topics: Chemistry & HeLa.read more
Citations
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Recent Applications of the Multicomponent Synthesis for Bioactive Pyrazole Derivatives
TL;DR: The present review summarizes the recent developments of multicomponent reactions for the synthesis of biologically active molecules containing the pyrazole moiety and covers the articles published from 2015 to date related to antibacterial, anticancer, antifungal, antioxidant, α-glucosidase and α-amylase inhibitory, anti-inflammatory, antimycobacterial, antimalarial, and miscellaneous activities of pyrazoles obtained exclusively via an MCR.
Journal ArticleDOI
Synthesis, crystal elucidation, spectroscopic analysis, DFT, NLO and biological studies of N-(1H-benzimidazol-2-yl)benzamide heterocyclic compounds
P. Prabukanthan,C. Raveendiran,M. Saravana Kumar,G. Harichandran,K. Dinakaran,Abdullah A. Al-Kahtani,Mohd Ubaidullah,G. Ushanandhini,Bidhan Pandit +8 more
TL;DR: In this article , 2-aminobenzimidazol-2-yl benzamide (2-BIBA) was synthesized using substituted benzoylchlorides, and all theoretical investigations were done by B3LYP/6-311 + + +G basis collection and density functional theory (DFT).
Journal ArticleDOI
Cell Cycle Arrest and Apoptosis-Inducing Ability of Benzimidazole Derivatives: Design, Synthesis, Docking, and Biological Evaluation
Syed Nazreen,jiehong luo +1 more
TL;DR: In this article , new benzimidazole-based 1,3,4-oxadiazole derivatives have been synthesized and characterized by NMR, IR, MS, and elemental analysis.
Journal ArticleDOI
Molecular dynamic simulation, free binding energy calculation of Thiazolo-[2,3-b]quinazolinone derivatives against EGFR-TKD and their anticancer activity
TL;DR: In this paper , the binding energy of thiazolo quinazolinone derivatives against EGFR-TKD was determined using molecular docking and compared with positive control erlotinib (AQ44).
Journal ArticleDOI
The Crystal Structure of 2-Amino-4-(2,3-Dichlorophenyl)-6-Methoxy-4H-Benzo[h]chromene-3-Carbonitrile: Antitumor and Tyrosine Kinase Receptor Inhibition Mechanism Studies
Ahmed M. El-Agrody,Ahmed M. Fouda,Hany M. Mohamed,Mohammed Y. Alshahrani,Hazem A. Ghabbour,Abd El-Galil E. Amr,Rawda M. Okasha,Ahmed M. Naglah,Abdulrahman A. Almehizia,Ahmed A. Elhenawy +9 more
TL;DR: The in vitro anti-proliferative profile was conducted against five cancer cell lines and was assessed for compound 4, which revealed strong and selective cytotoxic potency and showed promising inhibition efficacy against the EGFR and VEGFR-2 kinases in comparison to Sorafenib as a reference inhibitor.
References
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