Volume 3 (2023)
Volume 2 (2022)
Volume 1 (2021)
Main Subjects = Computational Chemistry
Number of Articles: 6
In Silico Molecular Docking Against-KIT Tyrosine Kinase and ADME Studies of 4-Thiazolidinone Derivatives
Volume 3, Issue 1 , January 2023, , Pages 13-27
Abstract
Thiazolidin-4-one derivatives have been hailed as “wonder nucleus” due to their profound biological activities. A number of derivatives with variable functional groups attached ... Read More
Computational Investigation of Infrared Vibrational Frequency Shift Modes in Schiff Base-Transition Metal Complexes
Volume 2, Issue 2 , May 2022, , Pages 54-65
Abstract
The computational investigation of change in the infrared vibrational frequency of some Schiff base-transition metal complexes relative to that observed in the Schiff base ligand was ... Read More
A comparison between density functional theory calculations and the additive schemes of polarizabilities of the Li-F-decorated BN cages
Volume 1, Issue 3 , July 2021, , Pages 125-133
Abstract
We have applied density functional theory calculations to study the polarizabilities of the LiF decorated B12N12 cages (B12N12LinFn derivatives, n=1-12). The mean polarizability of ... Read More
Anti-microbial evaluation, Experimental and Theoretical Insights into Molecular Structure, Electronic Properties, and Chemical Reactivity of (E)-2-((1H-indol-3-yl)methylene)-2,3-dihydro-1H-inden-1-one
Volume 1, Issue 2 , April 2021, , Pages 48-58
Abstract
The present investigation describes antimicrobial, computational, study of (E)-2-((1H-indol-3-yl)methylene)-2,3-dihydro-1H-inden-1-one (IMDHI) molecule. The spectroscopic characterization ... Read More
Synthetic Impatienol analogues as potential cyclooxygenase-2 inhibitors: a preliminary study
Volume 1, Issue 2 , April 2021, , Pages 66-75
Abstract
Cyclooxygenase (COX) is a key enzyme in the biosynthetic pathway leading to the formation ofprostanoids, including prostaglandins, prostacyclin and thromboxane, which are mediatorsof ... Read More
Computational Chemistry Approach for the Investigation of Structural, Electronic, Chemical and Quantum Chemical Facets of Twelve Biginelli Adducts
Volume 1, Issue 1 , February 2021, , Pages 29-40