scholarly journals Identification of (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3-yl-3,4,5-trihydroxy benzoate as multiple inhibitors of SARS-CoV-2 targets; a systematic molecular modelling approach

RSC Advances ◽  
2021 ◽  
Vol 11 (22) ◽  
pp. 13051-13060
Author(s):  
Jubie Selvaraj ◽  
Shyam Sundar P ◽  
Logesh Rajan ◽  
Divakar Selvaraj ◽  
Dhanabal Palanisamy ◽  
...  
Keyword(s):  
Molecular Modelling ◽  
Gallocatechin Gallate ◽  
Modelling Approach

Structure-based insilico-guided screening of potential polytargeting anti-COVID phytochemical: gallocatechin gallate analogue.

Multi-spectroscopic and molecular modelling approach to investigate the interaction of riboflavin with human serum albumin

2017 ◽  
Vol 36 (3) ◽  
pp. 795-809 ◽  
Author(s):  
Md. Maroof Alam ◽  
Faizan Abul Qais ◽  
Iqbal Ahmad ◽  
Parvez Alam ◽  
Rizwan Hasan Khan ◽  
...  
Keyword(s):  
Human Serum Albumin ◽  
Serum Albumin ◽  
Human Serum ◽  
Molecular Modelling ◽  
Modelling Approach

Studies of Disaccharide Solvation—Molecular Dynamics versus HPLC Retention

2005 ◽  
Vol 58 (11) ◽  
pp. 803 ◽  
Author(s):  
Norman W. H. Cheetham ◽  
Paramita Dasgupta
Keyword(s):  
Molecular Dynamics ◽  
Molecular Modelling ◽  
High Dielectric Constant ◽  
Chromatographic Retention ◽  
Significant Finding ◽  
Oxygen Oxygen ◽  
Hydration Model ◽  
Dynamics Simulations ◽  
High Dielectric ◽  
Modelling Approach

Molecular dynamics simulations have been used to assess the conformational behaviour of seven disaccharides in aqueous solution. Solvation decreased the overall conformational fluctuations of the sugars, compared to in vacuo simulations using a high dielectric constant. The most significant finding was a linear correlation between the experimental chromatographic retention parameter K´ and a molecular modelling parameter based on the next-nearest oxygen–oxygen distances in the disaccharides. The results support previous proposals for a stereospecific hydration model for carbohydrates and demonstrate the utility of a combined experimental/molecular modelling approach to its study.

scholarly journals Hydration Structure and Dynamics of the Favipiravir Antiviral Drug: A Molecular Modelling Approach

2020 ◽  
Vol 93 (11) ◽  
pp. 1378-1385
Author(s):  
Ioannis Skarmoutsos ◽  
Guillaume Maurin ◽  
Elvira Guardia ◽  
Jannis Samios
Keyword(s):  
Molecular Modelling ◽  
Antiviral Drug ◽  
Structure And Dynamics ◽  
Hydration Structure ◽  
Modelling Approach

Molecular modelling approach to elucidate the thermal decomposition routes of vanillin

2017 ◽  
Vol 41 (17) ◽  
pp. 8845-8859 ◽  
Author(s):  
Anand Mohan Verma ◽  
Nanda Kishore
Keyword(s):  
Thermal Decomposition ◽  
Gas Phase ◽  
Molecular Modelling ◽  
Model Compound ◽  
Theoretical Study ◽  
Reaction Pathways ◽  
Competitive Reaction ◽  
Bio Oil ◽  
Solvation Models ◽  
Modelling Approach

Gas phase pyrolytic studies of vanillin, which is a promising model compound of lignin-derived bio-oil, were performed using the B3LYP/6-311+g(d,p) level of theory under the DFT framework. This theoretical study unravels and elucidates the competitive reaction pathways for the production of various products and their kinetics. The reaction kinetics are presented using both gas phase and solvation models.

Molecular modelling approach to evaluate poisoning of topoisomerase I by alternariol derivatives

2015 ◽  
Vol 189 ◽  
pp. 93-101 ◽  
Author(s):  
Luca Dellafiora ◽  
Chiara Dall’Asta ◽  
Gabriele Cruciani ◽  
Gianni Galaverna ◽  
Pietro Cozzini
Keyword(s):  
Molecular Modelling ◽  
Topoisomerase I ◽  
Modelling Approach
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