Evaluation of drug candidature: In silico ADMET, binding interactions with CDK7 and normal cell line studies of potentially anti-breast cancer enamidines

Bansode, Prakash; Anantacharya, R.; Dhanavade, Maruti J.; Kamble, Subodh A.; Barale, Sagar S.; Sonawane, Kailas D.; Satyanarayan, N. D.; Rashinkar, Gajanan

doi:10.1016/j.compbiolchem.2019.107124

Cited by 8 publications

(2 citation statements)

References 36 publications

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“…These complexes can exhibit antibacterial, anticonvulsant, anti-inflammatory, hypnotic, antimalarial, and antihypertensive properties [8][9][10][11]. In recent years, considerable research has focused on the synthesis and properties of metal complexes of mixed ligands since they can furnish new materials with paramount applications such as electrical conductivity [12], nonlinear optical properties [13], magnetic exchange [14,15], photoluminescence [16], and antimicrobial activity [17][18][19][20][21]. Schiff bases as ligands with their transition metal complexes are of predominant scientific interest because of their multiple ramifications.…”

Section: Introductionmentioning

confidence: 99%

Preparation, Spectroscopic Characterization, Theoretical Investigations, and In Vitro Anticancer Activity of Cd(II), Ni(II), Zn(II), and Cu(II) Complexes of 4(3H)-Quinazolinone-Derived Schiff Base

et al. 2020

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Herein, we report the synthesis and characterization of a new Schiff base ligand 3-[[(E)-(3-hydroxyphenyl)-methylidene]amino]-2-methyl-quinazolin-4(3H)-one (HAMQ) and its Cd(II), Ni(II), Zn(II), and Cu(II) complexes (C1–C4). The ligand HAMQ was synthesized by reacting 3-hydroxybenzaldehyde and 3-amino-2-methyl-4(3H)-quinazolinone in a 1:1 molar ratio. The structure of the ligand and its complexes (C1–C4) were evaluated using ultraviolet (UV)–visible (Vis) light spectroscopy, 1H-NMR, Fourier-transform infrared (FT-IR) spectroscopy, MS, elemental analysis, conductance data, and thermogravimetric analysis (TGA). The characterization results suggested that the bidentate ligand, HAMQ, coordinated to the metal center through the lactum oxygen and the azomethine nitrogen. Moreover, all the metal complexes were analyzed using powder X-ray diffraction studies, which revealed that all of them belong to a triclinic crystal system. The research was supplemented by density functional theory (DFT) studies on the IR and UV–Vis spectra, as well as the chemical reactivity of the HAMQ and its four metallic derivatives making use of conceptual density functional theory (CDFT) by means of KID (Koopmans in DFT) methodology. The synthesized complexes displayed significant in vitro anticancer activity against human cancer cell lines (HeLa and HCT-115).

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Section: Introductionmentioning

confidence: 99%

Preparation, Spectroscopic Characterization, Theoretical Investigations, and In Vitro Anticancer Activity of Cd(II), Ni(II), Zn(II), and Cu(II) Complexes of 4(3H)-Quinazolinone-Derived Schiff Base

et al. 2020

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“…In view of aforementioned discussion and in continuation of our research on cancer, we synthesized nanoparticles (NPs) of bioactive dietary nutraceuticals and evaluated their anticancer activity against human breast cancer cell line MCF‐7. The antioxidant and anti‐angiogenesis activities are evaluated and compared with corresponding bulk compounds.…”

Section: Introductionmentioning

confidence: 99%

Anticancer, Antioxidant and Antiangiogenic Activities of Nanoparticles of Bioactive Dietary Nutraceuticals

et al. 2019

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Many nutraceuticals are highly potent, nontoxic, bioactive agents present in dietary vegetables, fruits and spices. They exhibit immune‐modulatory, antioxidant and anticancer activity. The major disadvantage of nutraceuticals is their low aqueous solubility and hence poor bioavailability hindering their therapeutic applications. In the present work, we herein report preparation of nanoparticles of bioactive nutraceuticals such as curcumin (1), quercetin (2), anthraquinone (3), xanthone (4), flavone (5) and vanillin (6) with a view to improve their aqueous‐phase solubility and evaluate their anticancer, antiangiogenic and antioxidant activities. The nanoparticles were prepared by controlled flow rate reprecipitation technique and characterized by spectral and microscopic techniques. Most of the nanoparticles displayed higher in‐vitro anticancer, antioxidant and in‐ovo antiangiogenic activities as compared to the corresponding bulk compounds. The biological activities of nutraceuticals are marked increased by particle size reduction to the nanoscale.

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Exploring isoindolin-1-ones as potential CDK7 inhibitors using cheminformatic tools

Arora,

Madaan,

Mehta

et al. 2024

In Silico Pharmacol.

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Evaluation of drug candidature: In silico ADMET, binding interactions with CDK7 and normal cell line studies of potentially anti-breast cancer enamidines

Cited by 8 publications

References 36 publications

Preparation, Spectroscopic Characterization, Theoretical Investigations, and In Vitro Anticancer Activity of Cd(II), Ni(II), Zn(II), and Cu(II) Complexes of 4(3H)-Quinazolinone-Derived Schiff Base

Preparation, Spectroscopic Characterization, Theoretical Investigations, and In Vitro Anticancer Activity of Cd(II), Ni(II), Zn(II), and Cu(II) Complexes of 4(3H)-Quinazolinone-Derived Schiff Base

Anticancer, Antioxidant and Antiangiogenic Activities of Nanoparticles of Bioactive Dietary Nutraceuticals

Exploring isoindolin-1-ones as potential CDK7 inhibitors using cheminformatic tools

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