Molecular structure conformational analyses, solvent-electronic studies through theoretical studies and biological profiling of (2E)-1-(3-bromo-2-thienyl)-3-(4-chlorophenyl)-prop-2-en-1-one

Thamarai, A.; Vadamalar, R.; Raja, M.; Muthu, S.; Narayana, B.; Ramesh, P.; Aayisha, S.

doi:10.1016/j.molstruc.2019.127349

Cited by 11 publications

(3 citation statements)

References 27 publications

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“…The vibrational assignments have been made theoretically for FT-IR to compare with the experimental data of the same. Firstly, the assignment was performed tentatively on the basis of unscaled frequency values and then they are scaled by appropriate scaling factor (0.961) which is less than one [ 26 ]. The data of scaled and experimental frequencies are in agreement with each other.…”

Section: Resultsmentioning

confidence: 99%

Synthesis, spectroscopic, chemical reactivity, topology analysis and molecular docking study of ethyl 5-hydroxy-2-thioxo-4-(p-tolyl)-6-(trifluoromethyl)hexahydropyrimidine-5-carboxylate

Umadevan,

Rajasekaran,

Anto Bennet

et al. 2024

Heliyon

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Section: Resultsmentioning

confidence: 99%

Synthesis, spectroscopic, chemical reactivity, topology analysis and molecular docking study of ethyl 5-hydroxy-2-thioxo-4-(p-tolyl)-6-(trifluoromethyl)hexahydropyrimidine-5-carboxylate

Umadevan,

Rajasekaran,

Anto Bennet

et al. 2024

Heliyon

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“…In essence, the optimized geometry serves as a key to unraveling the functional aspects of compound 1 and 2, contributing to a comprehensive comprehension of their molecular nature and potential applications. Understanding the bond lengths during the optimization of a compound in various solvation methods is a critical aspect of molecular characterization (Thamarai et al, 2020). The variations in bond lengths provide valuable insights into the dynamic interplay between the compound's molecular structure and the surrounding solvent environment.…”

Section: Optimized Geometrymentioning

confidence: 99%

Computational insights of 1-Guanidinosuccinimide and Benzene-ethanamine, 2,5-difluoro-β- 3,4-trihydroxy-n-methyl with MDM2 as Potential Anticancer Agent

Bako,

Etim,

Shinggu

et al. 2024

Preprint

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Cancer remains a significant challenge in healthcare, spurring ongoing exploration for effective therapies. Computational methods, emerging as invaluable tools in drug discovery, have garnered attention for their cost-effectiveness and efficiency. In this study, we investigate the anticancer potential of 1-Guanidinosuccinimide and Benzene-ethanamine, 2,5-difluoro-β, 3,4-trihydroxy-n-methyl, targeting Mouse double minute 2, a critical protein in cancer pathways. Quantum chemical calculations with GAUSSIAN 09 (B3LYP; 6-311(d,p)) explored molecular structures across various solvation environments (Dimethyl Sulfoxide (DMSO) , ethanol, and methanol). Docking analysis using AutoDock Vina revealed binding to 4ZFI, with affinities of -5.9 and -6.6 kcal/mol, indicating diverse interactions. In-silico pharmacokinetics and ADMET profiling underscored favorable drug-like properties. Compound 2 emerged as a promising therapeutic candidate, showing superior binding versatility and strength. Both compounds adhere to Lipinski's rule, suggesting their potential as viable drug candidates. Further research and experimental validation are advocated to realize their therapeutic potential and expedite drug development efforts.

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“…In this present study, detailed work was done on structural, protein ligand interaction and pharmaceutical properties of anti bacterial and anti viral drug. Density functional theory [10] is impletemented to find the reactive sites of the head line molecule. Chemical properties like electrophilic index, chemical softness is calculated.…”

Section: Introductionmentioning

confidence: 99%

Structural and Pharmaceutical Evaluation of 4-Hydroxy-Benzamide Derivative: Anti-Bacterial and Anti-Viral Potent

Vasudevan¹,

Rajagopal²,

Muthu³

et al. 2021

Ankara Universitesi Eczacilik Fakultesi Dergisi

Self Cite

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Objective: In medicinal chemistry, biochemical research and the drug distribution mechanism are crucial. Many common illnesses are caused by bacteria and viruses.The findings of this analysis may be very beneficial to the pharmacy and drug development processes.Material and Method: Experimental UV-Vis spectroscopy was recorded and compared with the computed results. Reactive sites are analyzed using molecular electrostatic potential and dual descriptor's analysis. Toxicity and druglikeness parameters are explored. Docking study was performed using Autodock tool software.Result and Discussion: Calculated C11-O19 bond length value is found as 1.226. Calculated band gap energy from molecular orbitals is 4.39 eV. Experimentally recorded and computationally predicted UV-VIS spectrum values are comparable with the biomaterial. Binding energy is computed as -6.18 and -5.36 from PL interaction studies. Hydrogen bonds are found between the title ligand and bacterial, viral protein receptors.

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Molecular structure conformational analyses, solvent-electronic studies through theoretical studies and biological profiling of (2E)-1-(3-bromo-2-thienyl)-3-(4-chlorophenyl)-prop-2-en-1-one

Cited by 11 publications

References 27 publications

Synthesis, spectroscopic, chemical reactivity, topology analysis and molecular docking study of ethyl 5-hydroxy-2-thioxo-4-(p-tolyl)-6-(trifluoromethyl)hexahydropyrimidine-5-carboxylate

Synthesis, spectroscopic, chemical reactivity, topology analysis and molecular docking study of ethyl 5-hydroxy-2-thioxo-4-(p-tolyl)-6-(trifluoromethyl)hexahydropyrimidine-5-carboxylate

Computational insights of 1-Guanidinosuccinimide and Benzene-ethanamine, 2,5-difluoro-β- 3,4-trihydroxy-n-methyl with MDM2 as Potential Anticancer Agent

Structural and Pharmaceutical Evaluation of 4-Hydroxy-Benzamide Derivative: Anti-Bacterial and Anti-Viral Potent

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