Design, Synthesis, in vitro Antiproliferative Activity, Binding Modeling of 1,2,4,-Triazoles as New Anti-Breast Cancer Agents

Abstract

This article demonstrates the synthesis of 1,2,4-triazole derivatives and their applications in medicine particularly as anti-breast cancer agents which is a major issue of the present. The synthesized compounds were characterized by elemental analysis, FT-IR and NMR. DFT was used to study the quantum chemical calculations of geometries and vibrational wave numbers of 3-hydroxynaphthyl and p-tolyl substituted 1,2,4-triazoles in the ground state. The scaled harmonic vibrational frequencies obtained from the DFT method were compared with those of the FT-IR spectra and found good agreement. The synthesized 1,2,4-triazole-naphthyl hybrids were screened for the anticancer activity against MCF-7 breast cancer lines. Among them compounds 3 and 7 showed broad spectrum anticancer activity with IC 50 values 9.7 μM and 7.10 μM, respectively and their activity is comparable to that of the standard drugs. The molecular model for binding between the compounds (1-8) and the active site of BRCA2 was obtained on the basis of the computational docking results and the structure-activity relationship.

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] ,…”

B3LYP Study of 3-hydroxynaphthalene-2-carboxanilide para-derivatives

“…26,27 Structure-activity DFT studies where the authors investigated the dependence of various biological activity descriptors on the lipophilicity and selected parameters have been published. 28,29 For example, reasonable good correlation was found by studying relationships between log P and molecular properties for a larger set of polychlorinated biphenyls. 30 In the case of aromatic molecules, the substitution effect is often successfully expressed by Hammett or Taft constants.…”

Exploration of electronic properties, radical scavenging activity and QSAR of oxadiazole derivatives by molecular docking and first-principles approaches

“…Heterocyclic azole derived products gained noteworthy attention for multifunctional purposes ( Sauer et al, 2017 , Abd-Ellah et al, 2017 , Desai et al, 2016 ). Their unique properties make them appropriate to be used as biological active compounds ( Genc et al, 2016 , Hou et al, 2014 , Kendre et al, 2019 , Rauf and Farshori, 2012 ), sensors ( Oliveira et al, 2011 ) and semiconducting devices likewise organic field effect transistors (OFETs). The heterocyclic five-membered compounds like pyrazoles, 1,3,4-oxadiazole and isoxazoles rings nucleus gained importance because of their versatile biological properties such as anti-HIV, antitubercular and antioxidant ( El-Emam et al, 2004 , Padmavathi et al, 2010 ).…”