DFT Study, POM Analyses and Molecular Docking of Novel Oxazaphosphinanes: Identification of Antifungal Pharmacophore Site

Abstract

A computational Petra/Osiris/Molinspiration/DFT(POM/DFT) based model has been developed for the identification of physico-chemical parameters governing the bioactivity of series of oxazaphosphinanes derivatives 1a-1f containing potential antifungal O,N-pharmacophore. A molecular docking study was performed in order to evaluate synthesized compounds, their possible antifungal properties, and their interactions in the binding site. Molecular docking studies revealed that the compounds 1a-1f have the potential to become lead molecules in the drug discovery process. The six compounds 1a-1f analyzed here were previously synthesized by our group.

In vitro potential antiviral SARS-CoV-19- activity of natural product thymohydroquinone and dithymoquinone from Nigella sativa

“…The invention of POM Theory leads us to identify each type of pharmacophore sites with real success, on the basis of semi-empirical data of about 7.000 antibacterial, antifungal, antitumor and antiviral commercial and new drugs. All details of therapeutic applications of POM Theory are given in the literature and the identification of different and various types of pharmacophore sites is well established [22] , [23] , [24] , [25] , [26] , [27] , [28] , [29] , [30] , [31] , [32] , [33] , [34] , [35] , [36] , [37] , [38] , [39] , [40] , [41] , [42] , [43] , [44] , [45] , [46] , [47] , [48] , [49] , [50] , [51] , [52] , [53] , [54] , [55] , [56] , [57] , [58] , [59] , [60] , [61] , [62] , [63] , [64] , [65] , [66] , [67] , [68] , [69] , [70] , [71] , [72] , [73] , [74] , [75] , [76] , [77] , [78] , [79] , [80] , [81] , [82] ,…”

Novel saccharin analogs as promising antibacterial and anticancer agents: synthesis, DFT, POM analysis, molecular docking, molecular dynamic simulations, and cell-based assay

“…Based on geometrical , physicochemical parameters of each site and electronic charge repartition of the corresponding X , Y , and Z heteroatoms ( Sogabe et al, 2013 ; El Ati et al, 2019 ; ELMeskini et al, 2019 ; Guerf et al, 2020 ; Rachedi et al, 2020 ; Titi et al, 2019 ; Rad et al, 2017 and Pezzuto et al, 1991 ).…”

“…Based on geometrical, physicochemical parameters of each site and electronic charge repartition of the corresponding X, Y, and Z heteroatoms (Sogabe et al, 2013;El Ati et al, 2019;ELMeskini et al, 2019;Guerf et al, 2020;Rachedi et al, 2020;Titi et al, 2019;Rad et al, 2017 andPezzuto et al, 1991). The analysis of conformations and the calculation of the atomic charge shown in Figures 8, 9, of the tested compounds are quite helpful in predicting the efficiency of a drug to the target interaction and, simultaneously, gaining insight into the drug potency and postulate about the favorable conformation of a drug and the antibacterial/ antitumor pharmacophore sites.…”

Pharmacophore study, molecular docking and molecular dynamic simulation of virgin coconut oil derivatives as anti-inflammatory agent against COX-2

“…The Molecular Polar Surface Area (TPSA) from Molinspiration is measured using a published methodology and it is based on an overall fragment-based contribution, with O- and N-dependent polar moieties [ 45 ]. TPSA has been demonstrated as a notable and remarkable measurement in the absorption of drugs, namely, Caco-2 permeability, bioavailability, blood–brain barrier penetration, and intestinal absorption [ 40 , 46 ]. All the tested compounds showed good TPSA values without exceeding 160.…”