Spectroscopy studies, X-ray diffraction and DFT, HF calculations of 4-allyl-5-(thiophen-2-ylmethyl)-2H-1,2,4-triazol-3(4H)-one

Alaşalvar, Can; Soylu, Mustafa Serkan; Ünver, Yasemin; Apaydın, G.; Ünlüer, Dilek

doi:10.1016/j.molstruc.2012.10.035

Cited by 11 publications

(1 citation statement)

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“…Their important biological activities include antifungal, [1][2][3][4][5][6] antibacterial, 7 anticancer 8 and antiviral, [9][10][11] H1/H2 histamine receptor blockers, cholinesterase active agents, central nervous system (CNS) stimulants, antianxiety and sedatives. [12][13] Antimycotic, fluconazole, itraconazole, ravuconazole and variconazole are therapeutically interesting drug candidates, including 1,2,4-triazole nucleus. [14][15] The action of these compounds is consisting on the inhibition of biosynthesis of ergosterol, the major steroid in fungal membrane by blocking 14-α-methyl-steroids and breakdown of fungal membrane.…”

Section: Introductionmentioning

confidence: 99%

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

Genç¹,

Genç²,

Tekin³

et al. 2016

ACSi

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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.

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