A comparison between density functional theory calculations and the additive schemes of polarizabilities of the Li-F-decorated BN cages
1. A comparison between density functional theory calculations and the additive schemes of polarizabilities of the Li-F-decorated BN cages

Maryam Anafcheh

Volume 1, Issue 3 , Summer 2021, , Pages 125-133

http://dx.doi.org/10.22034/jaoc.2021.292384.1027

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
2. 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

Rahul Shinde; Vishnu A Adole

Volume 1, Issue 2 , Spring 2021, , Pages 48-58

http://dx.doi.org/10.22034/jaoc.2021.278742.1011

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
3. Synthetic Impatienol analogues as potential cyclooxygenase-2 inhibitors: a preliminary study

Garima Sharma; S. B. Sharma

Volume 1, Issue 2 , Spring 2021, , Pages 66-75

http://dx.doi.org/10.22034/jaoc.2021.276815.1006

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
4. Computational Chemistry Approach for the Investigation of Structural, Electronic, Chemical and Quantum Chemical Facets of Twelve Biginelli Adducts

Vishnu A Adole

Volume 1, Issue 1 , Winter 2021, , Pages 29-40

http://dx.doi.org/10.22034/jaoc.2021.278598.1009

Abstract
  The rising concerns about the Biginelli reaction are mainly attributable to the therapeutic and pharmacological features of Biginelli adducts, especially dihydropyrimidinones (DHPMs). ...  Read More