Experimental and Theoretical Approaches for Characterizing Halogen Bonding
Experimental and Theoretical Approaches for Characterizing Halogen Bonding

Humphrey S Samuel; Ugo Nweke-Maraizu; Emmanuel E Etim

Volume 3, Issue 3 , July 2023, , Pages 169-183

https://doi.org/10.22034/jaoc.2023.405412.1088

Abstract
  The interaction between a halogen atom and an electron-rich species is known as halogen bonding. Due to its importance in numerous scientific domains, including materials science, drug ...  Read More
3D-QSAR, Molecular Docking, Molecular Dynamics Simulations and Structural Studies of Some Selected Inhibitors of the Glycoprotein (GPC) of Lassa Virus
3D-QSAR, Molecular Docking, Molecular Dynamics Simulations and Structural Studies of Some Selected Inhibitors of the Glycoprotein (GPC) of Lassa Virus

Emmanuel Israel Edache; Hadiza Adamu Dawi; Fabian Audu Ugbe

Volume 3, Issue 3 , July 2023, , Pages 224-244

https://doi.org/10.48309/jaoc.2023.410946.1103

Abstract
  3D-QSAR, comparative molecular field analysis- smart region description (SRD) and fractional factorial design (FFD) (CoMFA-FFD), and comparative molecular field analysis-uninformative ...  Read More
In Silico Molecular Docking Against-KIT Tyrosine Kinase and ADME Studies of 4-Thiazolidinone Derivatives
In Silico Molecular Docking Against-KIT Tyrosine Kinase and ADME Studies of 4-Thiazolidinone Derivatives

Deepak Shankar Kadam; Sudhakar G Patil; Denni Mammen; Shreyash Deepak Kadam; Vijaykumar Shivdas More

Volume 3, Issue 1 , January 2023, , Pages 13-27

https://doi.org/10.22034/jaoc.2023.355363.1058

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
Computational Investigation of Infrared Vibrational Frequency Shift Modes in Schiff Base-Transition Metal Complexes

Chidi E Duru; Ijeoma Duru

Volume 2, Issue 2 , May 2022, , Pages 54-65

https://doi.org/10.22034/jaoc.2022.319433.1041

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
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 , July 2021, , Pages 125-133

https://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
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 , April 2021, , Pages 48-58

https://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
Synthetic Impatienol analogues as potential cyclooxygenase-2 inhibitors: a preliminary study

Garima Sharma; S. B. Sharma

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

https://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
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 , February 2021, , Pages 29-40

https://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