Synthesis, Cytotoxicity Evaluation, and Molecular Docking Studies of Novel Pyrrole Derivatives of Khellin and Visnagin via One-Pot Condensation Reaction with Curcumin

One-pot efficient synthesis of novel chromone derivatives 4a–h and that of 5a–h were described in a simple method via four-component reaction between furochromone carbaldehyde, amine, isocyanate derivatives, and benzoic acid derivatives or nicotinic acid, respectively. Also, oxazocine derivatives 7a, b were prepared via reaction of visnagine carbaldehyde, ethyl acetoacetate and isocyanate derivatives 2a, b. The obtained derivatives of novel furochromone and oxazocine derivatives were evaluated as promising antitumor agents against panel of two human cell lines, hepatocellular carcinoma (HEPG2) and breast carcinoma (MCF7). The antitumor results suggested that furochromone derivatives 5a–h have activity against MCF7 in comparison with doxorubicin as the standard drug. Furthermore, the molecular docking studies of these novel derivatives of furochromone and oxazocine showed good agreement with the biological results when their binding pattern and affinity towards the active site of EGFR was investigate.

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Molecular Docking Studies of Hydrazide-Hydrazone Derivatives of Gossypol against Bcl-2 Family Anti-Apoptotic Targets

Drug Designing Open Access ◽

10.4172/2169-0138.1000155 ◽

2017 ◽

Vol 06 (03) ◽

Cited By ~ 1

Author(s):

Chandrashekhar R ◽

Bhavani Ram ◽

Lakshmi Bhavani N ◽

Vasudha Bakshi

Keyword(s):

Molecular Docking ◽

Docking Studies ◽

Molecular Docking Studies ◽

Derivatives Of

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QSAR, molecular docking, design, and pharmacokinetic analysis of 2-(4-fluorophenyl) imidazol-5-ones as anti-breast cancer drug compounds against MCF-7 cell line

Journal of Bioenergetics and Biomembranes ◽

10.1007/s10863-020-09858-0 ◽

2020 ◽

Vol 52 (6) ◽

pp. 475-494

Author(s):

Hadiza Abdulrahman Lawal ◽

Adamu Uzairu ◽

Sani Uba

Keyword(s):

Breast Cancer ◽

Molecular Docking ◽

Cell Line ◽

Docking Studies ◽

Cancer Drug ◽

Pharmacokinetic Analysis ◽

Analysis Model ◽

Molecular Docking Studies ◽

Derivatives Of ◽

Mcf 7

AbstractThe anti-proliferative activities of Novel series of 2-(4-fluorophenyl) imidazol-5-ones against MCF-7 breast cancer cell line were explored via in-slico studies which includes Quantitative structure–activity relationship QSAR, molecular docking studies, designing new compounds, and analyzing the pharmacokinetics properties of the designed compounds. From the QSAR analysis, model number one emerged the best as seen from the arithmetic assessments of (R2) = 0.6981, (R2adj) = 0.6433, (Q2) = 0.5460 and (R2pred) of 0.5357. Model number one was used in designing new derivative compounds, with higher effectiveness against estrogen positive breast cancer (MCF-7 cell line). The Molecular docking studies between the derivatives and Polo-like kinases (Plk1) receptor proved that the derivatives of 2-(4-fluorophenyl) imidazol-5-ones bind tightly to the receptor, thou ligand 24 and 27 had the highest binding affinities of −8.8 and − 9.1 kcal/mol, which was found to be higher than Doxorubicin with a docking score of −8.0 kcal/mol. These new derivatives of 2-(4-fluorophenyl) imidazol-5-ones shall be excellent inhibitors against (plk1). The pharmacokinetics analysis performed on the new structures revealed that all the structures passed the test and also the Lipinski rule of five, and they could further proceed to pre-clinical tests. They both revealed a revolution in medicine for developing novel anti-breast cancer drugs against MCF-7 cell line.

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A One-Pot Multicomponent Catalytic Synthesis of New 1H-Pyrazole-1-Carbothioamide Derivatives with Molecular Docking Studies as COX-2 Inhibitors

Biointerface Research in Applied Chemistry ◽

10.33263/briac116.1377913789 ◽

2021 ◽

Vol 11 (6) ◽

pp. 13779-13789

Keyword(s):

Molecular Docking ◽

Simple Procedure ◽

Docking Studies ◽

Catalytic Synthesis ◽

One Pot ◽

Reference Drug ◽

Molecular Docking Studies ◽

Wide Range ◽

Cox 2 ◽

Cox 2 Inhibitors

A simple and efﬁcient catalytic synthesis of new 1H-pyrazole-1-carbothioamide derivatives through a one-pot reaction of hydrazine hydrate, arylidene malononitrile and isothiocyanates in the presence of HAp/ZnCl2 nano-flakes at 60-70°C has been described. The protocol's main advantages include high yields of products, a wide range of substrates, simple procedure, and short reaction time. Molecular docking studies of the designed compounds were accomplished as COX-2 inhibitors and showed that compounds 3d, 3e, 3h, and 3n give promising results compared with celecoxib as a reference drug.

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