Utilization of bromine azide to access vicinal-azidobromides from arylidene malononitrile

Soliman, Hanan A.; Khatab, Tamer K.; Abdel‐Megeid, Farouk M. E.

doi:10.1016/j.cclet.2016.03.026

Cited by 16 publications

(6 citation statements)

References 45 publications

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“…ALP enzyme structure as a phosphate has been determined by X-ray technique [38]. The inhibition of ALP presents a unique challenge since the active site pocket is characteristically shallow and, in continuation of our work [39][40][41] to discover new drug enzyme interactions, we present this calculated part.…”

Section: Immunity Dockingmentioning

confidence: 96%

Biological Evaluation and Molecular Docking with In Silico Physicochemical, Pharmacokinetic and Toxicity Prediction of Pyrazolo[1,5-a]pyrimidines

et al. 2020

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Pyrazolo[1,5-a]pyrimidines 5a–c, 9a–c and 13a–i were synthesized for evaluation of their in vitro antimicrobial properties against some microorganisms and their immunomodulatory activity. The biological activities of pyrazolo[1,5-a]pyrimidines showed that the pyrazolo[1,5-a]pyrimidines (5c, 9a, 9c, 13a, 13c, 13d, 13e and 13h) displayed promising antimicrobial and immunomodulatory activities. Studying the in silico predicted physicochemical, pharmacokinetic, ADMET and drug-likeness properties for the pyrazolo[1,5-a]pyrimidines 5a–c, 9a–c and 13a–i confirmed that most of the compounds (i) were within the range set by Lipinski’s rule of five, (ii) show higher gastrointestinal absorption and inhibition of some CYP isoforms, and (iii) have a carcinogenicity test that was predicted as negative and hERG test that presented medium risk. Moreover, the molecular docking study demonstrated that the compounds 5c, 9a, 9c, 13a, 13c, 13d, 13e and 13h are potent inhibitors of 14-alpha demethylase, transpeptidase and alkaline phosphatase enzymes. This study could be valuable in the discovery of a new series of drugs.

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Section: Immunity Dockingmentioning

confidence: 96%

Biological Evaluation and Molecular Docking with In Silico Physicochemical, Pharmacokinetic and Toxicity Prediction of Pyrazolo[1,5-a]pyrimidines

et al. 2020

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“…The “pdb file” of X-ray crystallographic structure of COVID-19 main protease (M pro ) (PDB ID: 7BUY) was obtained from the protein data bank (PDB). Our research group is experienced in the study of the drug-receptor interactions of a wide variety of newly synthesized molecules using molecular docking databases [ 16 – 22 ]. The presented docking protocol allowed us to calculate the important factor for interpretation of ligand-enzyme interactions between the synthesized heterocycles and M pro enzyme in terms of E-score (kcal/mol) as follows: 1 (–4.91), 2 (–5.61), 3 (–5.93), 4a (–6.17), 4b (–5.98), 4c (–6.43), 5 (–5.88), 6 (–7.06), 9a (–7.23), 9b (–7.04), 9c (–7.86), 12 (–7.80) and 15 (–8.05).…”

Section: Resultsmentioning

confidence: 99%

Synthesis of New Binary Thiazole-Based Heterocycles and Their Molecular Docking Study as COVID-19 Main Protease (Mpro) Inhibitors

et al. 2021

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Isolated polynuclear binary heterocyclic compounds containing thiazole building block combined with benzofuran, pyrrole, thiazole, or thiophene via carboxamide and/or secondary amine as a junction are presented. The synthetic strategy of those is based on utilization of 2-chloroacetamido-4-phenylthiazole in the synthesis of binary heterocyclic compounds by cyclocondensation with salicylic aldehyde, acetonitrile derivatives, ammonium thiocyanate, 3-mercaptoacrylonitrile derivatives, and/or 3-mercaptoacrylate derivatives. The prepared binary thiazole-based heterocycles have been studied as protease (M pro ) inhibitors by molecular docking for visualization of their orientation and interactions with COVID-19 units using hydroxychloroquine as a reference molecule.

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“…The phenomenon of applying catalysis in the organic reaction is endlessly fascinating and perennially new. Our research group all time looking for discovering new catalysts and make their characterization then using them in organic synthesis development [20][21][22][23][24][25][26][27][28]. Herein we presented a new category of catalyst used to synthesis the significant class of organic compounds (BIM).…”

Section: Organic Reactionmentioning

confidence: 99%

Red-sea dolomite as a sustainable catalyst in the synthesis of bis-indolyl methanes with molecular docking validation as HIV-1 replication inhibitor

Abdelghany¹,

Khatab²

2022

Bull. Chem. Soc. Eth.

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ABSTRACT. Dolomite minerals were collected from the Red Sea Mountains around the Sokhna region. The rock was collected, rinsed, and crushed using a ball mailing machine and used without further purification. The dolomite sample was characterized using FTIR, XRD, SEM/EDAX, and mapping to ensure their composition and homogeneity. The obtained data reveal that the presence of a homogenous crystalline structure of CaMg(CO3)2. The characterized rock was used as a catalyst in the eco-friendly synthesis of bis-indolyl methane derivatives by reacting two moles of unsubstituted indole and various aromatic aldehydes in the presence of Red-Sea Dolomite mineral as an economical, recyclable, easily obtained, and nontoxic catalyst under solvent-free conditions. The molecular docking study explained that the bis-indolyl methane can be considered as a small molecule stimulator of HIV-1 frameshifting and inhibitor of viral replication. KEY WORDS: Indole, Dolomite, HIV-1, Catalyst, Frameshifting, Viral replication Bull. Chem. Soc. Ethiop. 2021, 35(3), 647-657. DOI: https://dx.doi.org/10.4314/bcse.v35i3.15

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Utilization of bromine azide to access vicinal-azidobromides from arylidene malononitrile

Cited by 16 publications

References 45 publications

Biological Evaluation and Molecular Docking with In Silico Physicochemical, Pharmacokinetic and Toxicity Prediction of Pyrazolo[1,5-a]pyrimidines

Biological Evaluation and Molecular Docking with In Silico Physicochemical, Pharmacokinetic and Toxicity Prediction of Pyrazolo[1,5-a]pyrimidines

Synthesis of New Binary Thiazole-Based Heterocycles and Their Molecular Docking Study as COVID-19 Main Protease (Mpro) Inhibitors

Red-sea dolomite as a sustainable catalyst in the synthesis of bis-indolyl methanes with molecular docking validation as HIV-1 replication inhibitor

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