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QTAIM and IRC studies for the evaluation of activation energy on the C=P, C=N and C=O Diels-Alder reaction

Published in Heliyon

Theoretical chemistry; Hetero diels-alder reaction, Phosphorus, Activation energy, QTAIM, IRC

PES, molecular structure, spectroscopic (FT-IR, FT-Raman), electronic (UV-Vis, HOMO-LUMO), quantum chemical and biologic...

Published in Heliyon

The dibenzoxepines derivatives have found a broad application in biological and pharmaceutical fields as new prospective drugs. So, the molecule (3aS,12bS)-5-Chlor-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrol has been characterized by DFT (Density Functional Theory) approach to predict the important properties of it. The m...

Conformational preferences of cationic β-peptide in water studied by CCSD(T), MP2, and DFT methods

Published in Heliyon

Theoretical chemistry; Bioinformatics; Nylon-3 dipeptide; Conformational preferences; CCSD(T)/CBS-limit; MP2; DFT-D; Solvation effect.

Separation of saccharides using fullerene-bonded silica monolithic columns via π interactions in liquid chromatography

フラーレンを用いた糖鎖の分離手法を開発 --抗体等の糖タンパク質分離への応用に期待--. 京都大学プレスリリース. 2020-08-26. / We report on a potential method to separate sugars by using the specific interaction between fullerenes and saccharides in liquid chromatography (LC). Aromatic rings with high electron density are believed to interact strongly with saccharides due to CH–π and/or OH–π interactio...

Virtual screening, molecular docking studies and DFT calculations of FDA approved compounds similar to the non-nucleosid...

Published in Heliyon

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) was confirmed as the causative virus of COVID-19 disease, which is currently a worldwide pandemic. Efavirenz, a non-nucleoside reverse transcriptase inhibitor (NNRTI), is one of the most potent chemical compounds proposed to treat COVID-19 infection. We, therefore, performed virtual scree...

2D-QSAR and docking study of a series of coumarin derivatives as inhibitors of CDK (anticancer activity) with an applica...

Published in Heliyon

Pharmaceutical Chemistry; Theoretical Chemistry; DFT; Coumarin; MLR; Validation; domain of applicability; Docking; cross validation; Y-randomization; external validation; Qsar

Searching potential antiviral candidates for the treatment of the 2019 novel coronavirus based on DFT calculations and m...

Published in Heliyon

In the present work, the succinic acid (SA), L-pyroglutamic acid (L-PGA), N-phenyl-thioacetamide (N-NPTA), 2-amino-5-chloropyridine hydrogen succinate (ACPS), epigallocatechine Gallate (EGCG) or KDH and, selenomethionine (SeM) compounds have been proposed as potential antiviral candidates to treatment of COVID-19 based on B3LYP/6-311++G∗∗ calculati...

The effect of hydrothermal temperature on the properties of SBA-15 materials

Published in Heliyon

Materials chemistry, Theoretical chemistry; SBA-15; Synthesis; Hydrothermal; Mesopore