Conceptual density functional theory based electronic structure principles

Abstract

In this review article, we intend to highlight the basic electronic structure principles and various reactivity descriptors as defined within the premise of conceptual density functional theory (CDFT).

In Silico Pharmacokinetics, ADMET Study and Conceptual DFT Analysis of Two Plant Cyclopeptides Isolated From Rosaceae as a Computational Peptidology Approach

“…Kohn-Sham (KS) methodology includes the determination of the molecular energy, the electronic density and the orbital energies of a given system, related to the frontier orbitals including the Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) (Young, 2001;Lewars, 2003;Cramer 2004;Jensen, 2007). This methodology is convenient when thinking of quantitative qualities related with Conceptual DFT descriptors (Parr and Yang, 1989;Chermette, 1999;Geerlings et al, 2003;Toro-Labbé, 2007;Chattaraj, 2009, Geerlings et al, 2020Chakraborty and Chattaraj, 2021). Range-separated (RS) exchange-correlation density functionals are of extraordinary concern in Kohn-Sham DFT calculations (Iikura et al, 2001;Yanai et al, 2004;Heyd and Scuseria, 2004;Chai and Head-Gordon, 2008;Stein et al, 2009a;Stein et al, 2009b;Stein et al, 2010;Karolewski et al, 2011;Kuritz et al, 2011;Ansbacher et al, 2012;Kronik et al, 2012;Stein et al, 2012).…”

“…Taking into account the KID methodology considered in the previous research being integrated into the finite difference approximation (Frau et al, 2018;Flores-Holguín et al, 2019a;Frau et al, 2019;Flores-Holguín et al, 2019c;Flores-Holguín et al, 2020;Flores-Holguín et al, 2020a;Flores-Holguín et al, 2020b;Flores-Holguín et al, 2021), the following definitions can be used for the global descriptors that help in the understanding of the chemical reactivity of the molecular systems (Parr and Yang, 1989;Chermette, 1999;Geerlings et al, 2003;Gázquez et al, 2007;Chattaraj et al, 2009;Chakraborty and Chattaraj, 2021):…”

“…As a complement of these global reactivity descriptors that arise from Conceptual DFT (Parr and Yang, 1989;Chermette, 1999;Geerlings et al, 2003;Gázquez et al, 2007;Chattaraj et al, 2009;Chakraborty and Chattaraj, 2021), Domingo and his collaborators (Domingo et al, 2008;Jaramillo et al, 2008;Domingo and Sáez, 2009;Domingo and Perez, 2011;Domingo et al, 2016) have proposed a Nucleophilicity index N through the consideration of the HOMO energy obtained through the KS scheme with an arbitrary shift of the origin taking the molecule of tetracyanoethylene (TCE) as a reference.…”

“…By considering that the knowledge of the chemical reactivity properties of a given molecule is essential for the development of new therapeutic drugs, we are currently researching on new families of cyclopeptides obtained from terrestrial plants and marine sources hoping that the obtained information could be of help for the design of pharmaceutical based on these peptides (Kim, 2013). The objective of the present work is to report the global and local chemical reactivity descriptors of two plant cyclopeptides, Pashinintides A and B, that have been isolated from Rosacea (Cai et al, 2014) by making use of the Conceptual DFT (CDFT) methodology (Parr and Yang, 1989;Chermette, 1999;Geerlings et al, 2003;Toro-Labbé, 2007;Chattaraj, 2009;Geerlings et al, 2020;Chakraborty and Chattaraj, 2021). A recent review has highlighted the basic electronic structure principles and various reactivity descriptors defined within the premise of CDFT (Chakraborty and Chattaraj, 2021).…”

“…The objective of the present work is to report the global and local chemical reactivity descriptors of two plant cyclopeptides, Pashinintides A and B, that have been isolated from Rosacea (Cai et al, 2014) by making use of the Conceptual DFT (CDFT) methodology (Parr and Yang, 1989;Chermette, 1999;Geerlings et al, 2003;Toro-Labbé, 2007;Chattaraj, 2009;Geerlings et al, 2020;Chakraborty and Chattaraj, 2021). A recent review has highlighted the basic electronic structure principles and various reactivity descriptors defined within the premise of CDFT (Chakraborty and Chattaraj, 2021). The study is complemented by considering the report of some additional properties of potential application in Structure Activity Relationships (SAR) research for the development of therapeutic drugs, and also with the bioactivity radars related to the drug-like behavior of the studied peptides, their predicted biochemical targets and the values associated with Pharmacokinetics and ADMET properties (Daina et al, 2017;Pires et al, 2015;Daina et al, 2019) through standard Chemoinformatics procedures (Begam and Kumar, 2012;González-Medina et al, 2017).…”