Synthesis, DFT, computational exploration of chemical reactivity, molecular docking studies of novel formazan metal complexes and their biological applications

Abstract

The computational exploration of chemical reactivity and molecular docking of the synthesized formazan compounds (S1‐S6) were studied. Further, their antimicrobial activity against bacterial strains (S. epidermidis, B. cereus, K. pneumoniae and P. aeruginosa) and against fungal strains (T. mentagrophytes, C. albicans, A. niger, S. cerevisiae and C. glabrata) using agar diffusion method and antioxidant activity following DPPH inhibition assays were evaluated. Anticancer activity was executed in vitro model of human breast carcinoma (MCF‐7) cell line. The superior and enhanced antibacterial and antimycotic activities were exhibited by formazan compound (S4) by presenting maximum ZOIs and MICs values. While enhanced antioxidant in terms of percentage inhibition of DPPH and cytotoxic effect on human breast carcinoma‐cells demonstrated by formazan compound (S1) which was further validated by the results of molecular docking studies of (S1) with the human estrogen receptor protein. In order to compute quantum chemical reactivity descriptors from conceptual density functional theory (CDFT) point of view of this system, including chemical potential (μ), chemical hardness (η), electrophilicity (ω), condensed Fukui function and dual descriptors are calculated at the same level of calculation. The most active sites of these molecules are determined and correlated with experimental data. The present investigation displays that formazans compounds could be potential drug candidate that constrains the growth of microbial strains, possess ability to cause cytotoxic effect on carcinoma cells and act as effective scavenger for free radical species.

Phytomolecules-Coated NiO Nanoparticles Synthesis Using Abutilon indicum Leaf Extract: Antioxidant, Antibacterial, and Anticancer Activities

“…The anticancer activity of the phytomolecules-coated NiO nanoparticles compared to the standard anticancer drug (doxorubicin) and plant extract was determined with the MTT colorimetric method against the HeLa cancer cells (Sigma-Aldrich, Germany). 44 The Cell Proliferation Kit I (MTT) was used for cytotoxic analysis. In brief, HeLa melanoma cells were added into 96 microtiter well plate, and 150 µL DMEM was added, and the well plate was then incubated at 37 °C for 24 hr to obtain cell density 5 × 10 8 cells/well (cell’s confluency was 75–80% measured by trypan blue-stained cells using a hemocytometer).…”

Transition metal complexes derived fromN′‐(4‐fluorobenzylidene)‐2‐(quinolin‐2‐yloxy) acetohydrazide: Synthesis, structural characterization, and biocidal evaluation

“…The derivatives of quinoline and hydrazone constitute significant categories of compounds that have found multiple applications in therapeutic chemistry because of their wide range of pharmacokinetic properties, [ 1–3 ] especially their prominence in drug discovery programs. [ 4,5 ] The derivatives of quinoline and hydrazone and their complexes have been reported to demonstrate a widespread spectrum of biological properties, [ 6–8 ] such as antimicrobial, [ 9–11 ] antibacterial, [ 12–14 ] antifungal, [ 15,16 ] antiviral, [ 17 ] antiplatelet [ 18 ] antimalarial, [ 19 ] antitubercular, antimycobacterial, [ 20,21 ] anticancer, [ 21–24 ] antianalgesic, anticonvulsant, [ 25 ] and antileishmanial, [ 26,27 ] The hydrazones and their metal complexes also have anti‐uropathogenic, [ 28 ] anti‐arthritic, [ 29 ] antiproliferative, [ 30 ] and antioxidant [ 31–33 ] properties and act as inhibitors for COX‐2, [ 22 ] potent antiangiogenic agents in atherosclerosis, [ 31 ] and potent immunomodulatory agents. [ 34 ] They play a role in the treatment of Alzheimer's disease [ 35,36 ] and inhibit the corrosion of mild steel in acidic media.…”

Computational Exploration of Spectroscopic and Hydrogen Bonding Analysis of Direct Orange 26 Dye in Combination with Experimental and TD-DFT Calculations.

“…Where (B3) [17][18][19] stands for Becke's three parameters combined with gradient-corrected functions of Lee, Yang and Parr (LYP) [20], During geometry optimization no symmetry constrains had been applied [21,22]. The choice of basis set 6-311++G(d, p) is mainly due to its flexibility, accuracy, consistent and better performance when using diffused Gaussian type triple-ζ potential [23,24]. The vibrational frequencies have been determined and checked and proved that, all structures correspond to true minima of the potential energy surface at the same level of theory.…”