Comprehensive computational studies of naturally occurring kuguacins as antidiabetic agents by targeting visfatin

SO Famuyiwa, S Ahmad, EG Fakola, AJ Olusola… - Chemistry Africa, 2023 - Springer
Diabetes mellitus continues to be a major health concern for the global population.
Targeting visfatin has been identified as a possible channel to manage the disease …

Molecular structure, spectral investigations, hydrogen bonding interactions and reactivity-property relationship of caffeine-citric acid cocrystal by experimental and DFT …

P Verma, A Srivastava, K Srivastava, P Tandon… - Frontiers in …, 2021 - frontiersin.org
The pharmaceutical cocrystal of caffeine-citric acid (CAF-CA, Form II) has been studied to
explore the presence of hydrogen bonding interactions and structure-reactivity-property …

Investigation of global reactivity descriptors of some perillaldehyde derivatives in different solvents by DFT method

S Eryilmaz, M Gul, E Inkaya - 2019 - nopr.niscpr.res.in
The global reactivity descriptors of some perillaldehyde derivatives in the different solvents
have been investigated by the Time-Dependent Density Functional Theory (TD-DFT/B3LYP) …

Thermodynamic properties of crystalline L-carnosine and its aqueous solutions

EY Tyunina, IN Mezhevoi, VV Dunaeva - The Journal of Chemical …, 2020 - Elsevier
In this work, complex investigations of crystalline L-carnosine (Car) and its solutions in water
and aqueous buffer solvent have been conducted by the methods of differential scanning …

Ab initio studies of adsorption of Haloarenes on Heme group

R Suresh, R Shankar, S Vijayakumar - Journal of Molecular Modeling, 2020 - Springer
In the present investigation, we have employed heme as a material for absorbing
haloarenes due to its unique structural property, abundant availability, non-toxic nature and …

COMPUTATIONAL CHEMISTRY FOR DOCKING OF SOME DRUGS COMPOUNDS WITH ALANINE.

JH Abid, FM Al-Abady… - Biochemical & Cellular …, 2021 - search.ebscohost.com
Computational prediction of the interaction mechanism for ten drugs were applied in this
study. Semi-empirical like (AM1 and PM3), Hartree Fock at basis set [3-21G (d, p), 6-31G (d …

Comparative Analysis of Theoretical and Empirical Data of Synthetic Cannabinoids

IO Abdulsalami, MD Adeoye, KA Alabi… - Fountain Journal of …, 2018 - fountainjournals.com
Comparative studies of spectroscopic data of indol-3-carboxylates and indazole-3-
carboxylates are reported from theoretical and empirical viewpoints. Structures of indol-3 …

Etude théorique DFT de systèmes biologiques comportant des bases d'acide nucléique

NE Amraoui - 2016 - ccdz.cerist.dz
Résumé L'Acide DésoxyriboNucléique, qu'on appelle aussi ADN, c'est un peu comme le
programme d'un ordinateur: C'est une molécule qui contient un code particulier, unique à …