International Journal of Computational and Theoretical Chemistry

Volume 10, Issue 1, June 2022

  • Anti-proliferative Activity Study on 5-Arylidene Rhodanine Derivatives Using Density Functional Theory (DFT) and Quantitative Structure Activity Relationship (QSAR)

    Coulibaly Wacothon Karime, Affi Sopi Thomas, James Titah, Mamadou Guy-Richard Koné, Affoué Estelle Brigitte Yao, Camille Déliko Dago, Christelle N’ta Ambeu, Jean-Pierre Bazureau, Josh Daniel McLoud, Benié Anoubilé, Nahossé Ziao

    Issue: Volume 10, Issue 1, June 2022
    Pages: 1-8
    Received: 3 December 2021
    Accepted: 8 January 2022
    Published: 21 January 2022
    DOI: 10.11648/j.ijctc.20221001.11
    Abstract: In this study, we have successfully use quantitative structure activity relationship (QSAR) to determine the anti-proliferative activity of thirteen 5-arylidenes and derivatives using Density Functional Theory (DFT) method. Three models from the quantum molecular descriptors: energy of the lowest unoccupied molecular orbital; ELUMO the C-N distance... Show More
  • A Generalized Approach to Understand the CoMFA and CoMSIA Analysis Within the Framework of Density Functional Theory

    Alejandro Morales-Bayuelo

    Issue: Volume 10, Issue 1, June 2022
    Pages: 9-13
    Received: 22 April 2022
    Accepted: 11 May 2022
    Published: 8 June 2022
    DOI: 10.11648/j.ijctc.20221001.12
    Abstract: Our working group has worked to find methodologies that can relate the CoMFA and CoMSIA calculations with density functional theory, considering the mathematical context that it represents in terms of chemical reactivity indices. Currently, the three-dimensional quantitative structure-activity relationship (3D QSAR) models have many applications; h... Show More