Pyrazoline analogs as potential anticancer agents and their apoptosis, molecular docking, MD simulation, DNA binding and antioxidant studies

Rana, Manish; Arif, Rizwan; Khan, Faez Iqbal; Maurya, Vikas; Singh, Rashmi; Faizan, Imam; Yasmeen, Shama; Dar, Sajad Hussain; Alam, Rizwan; Sahu, Ankita; Ahmad, Tanveer; Uddin, Rahis

doi:10.1016/j.bioorg.2021.104665

Cited by 42 publications

(48 citation statements)

References 76 publications

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“…To investigate the interaction between drug and nucleic acids, the most common optical technique is absorbance spectroscopy that was carried out following the standard approaches described in the literature. [ 47–49 ] A comparative binding study of oxadiazole derivative 2 with CT DNA in Tris–HCl buffer (50 mM, pH 7.4) solution was first approved through absorption measurement over the wavelength range 200–400 nm. The molar extinction coefficient (ε) with a value of 6600 L/mol.cm of CT DNA was used to determine the concentration of the stock solution of DNA at wavelength 260 nm in UV–vis.…”

Section: Methodsmentioning

confidence: 99%

2‐Amino‐5‐substituted‐1,3,4‐oxadiazole as chemosensor for Ni(II) ion detection: antifungal, antioxidant, DNA binding, and molecular docking studies

et al. 2022

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An oxadiazole derivative 2 was prepared by condensation reaction through cyclization of semicarbazone in the presence of bromine; the structural confirmation was supported by 1H and 13C nuclear magnetic resonance (NMR) spectroscopy, Fourier transform‐infrared spectroscopy, and liquid chromatography‐mass spectrometry. Its sensing ability towards Ni2+ ion was examined showing a binding constant of 1.04 × 105 compared with other suitable metal cations (Ca2+, Co2+, Cr3+, Ag+, Pb2+, Fe3+, Mg2+, and K+) using ultraviolet–visible (UV–vis) and fluorescence spectroscopic studies. The minimum concentration of Ni2+ ions and limit of detection was found to be 9.4 μM. A job's plot gave the binding stoichiometry ratio of oxadiazole derivative 2 vs Ni2+ ions as 2:1. Furthermore, the intercalative binding mode of oxadiazole derivative 2 with calf thymus DNA was supported by ultraviolet–visible (UV–vis) and fluorescent light, viscosity, cyclic voltammetry, time‐resolved fluorescence, and circular dichroism measurements. The molecular docking result gave the binding score for oxadiazole derivative 2 as −6.5 kcal/mol, which further confirmed the intercalative interaction. In addition, the antifungal activity of oxadiazole derivative 2 was also screened against several fungal strains (C. albicans, C. glabrata, and C. tropicalis) by broth dilution and disc diffusion methods. In antioxidant studies, the oxadiazole derivative 2 showed potential scavenging activity against 2,2‐diphenyl‐1‐picrylhydrazyl and H2O2 free radicals.

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Section: Methodsmentioning

confidence: 99%

2‐Amino‐5‐substituted‐1,3,4‐oxadiazole as chemosensor for Ni(II) ion detection: antifungal, antioxidant, DNA binding, and molecular docking studies

et al. 2022

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“…Swiss-ADME online-software (Rana et al 2021;Alshammari 2020) is utilized to predict pharmaceutical features such as physicochemicals, pharmacokinetics, lipophilicity, pH, drug-likeness, and medicinal inhibitors amiability for MTTHPC that are collected in Table 6. Presence of tetrahydro-pyrimidine moiety in MTTHPC provides antimicrobial activity (Makvandi et al 2020).…”

Section: Pharmaco-kinetics and Drug-like Naturementioning

confidence: 99%

Exploring crystal, electronic, optical and NLO properties of ethyl 4-(3,4-dimethoxy phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro pyrimidine-5-carboxylate (MTTHPC)

2021

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Both theoretical and experimental studies are briefly discussed to shed lights on crystal shape, FT-IR, electronic, and non-linear opto-response (NLO) characteristics of ethyl4-(3,4-dimethoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate (MTTHPC). Theoretical FT_IR results are in a proper concord with recorded measurements. MTTHPC has TDM (4.78 Debye) and a doublet spins that splits original FMOs into alpha(↑, 2.44 eV) and beta(↓, 1.28 eV) offsets, respectively. MTTHPC is a potential competitor for finest perovskite solar cells (MAPbI 3 /Au-nanospheres) that possess a band offset ( 3.1 eV ) with conversion-efficiency 24.84%. MTTHPC may be the next chapter for unique avalanche photodetectors (APD). MTTHPC 1st order hyperpolarizability is 14.15 * 10 −30 esu , surpass reference urea (≈ 40 urea , urea = 0.3728 * 10 −30 esu ). Briefly, MTTHPC may be admitted as the next stage in forthcoming NLO technology.

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“…Similarly, previous studies reported that pyrazoline scaffold carbons of the C-3, C-4, and C-5 were exhibited 152. 38-153.65 ppm, 42.62-43.73 ppm, and 63.68-63.93 ppm (Sever et al, 2020;Rana et al, 2021). In the protondecoupled 13 C NMR, the methoxy group between 55.3-55.4 ppm and aromatic carbons recorded the signal in the region δ 111.9-156.9 ppm.…”

Section: Figurementioning

confidence: 99%

Yeni pirazolin türevlerinin sentezi ve yapı karakterizasyonu

Çelik¹

2021

Gümüşhane Üniversitesi Fen Bilimleri Enstitüsü Dergisi

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Pyrazolines, which are nitrogen including five-membered heterocyclic structures, have been used in the organic and pharmaceutical industries. This study aimed was to synthesize and characterizes new series of 3,5-diphenyl-4,5-dihydro-1H-pyrazole derivatives. The new pyrazoline compounds have been synthesized from chalcones and hydrazine hydrate in two steps. In the first step, chalcones were synthesized from 2-amino acetophenone and various substituted benzaldehyde by Claisen-Schmidt condensation at room temperature. In second step, starting from various substituted chalcones derivatives with hydrazine hydrate and glacial acetic acid in anhydrous ethanol were synthesized six novel 3,5diphenyl-4,5-dihydro-1H-pyrazole derivatives utilizing intramolecular Michael addition reaction in good yields. The structures of the newly synthesized 3,5-diphenyl-4,5-dihydro-1H-pyrazole derivatives are identified via 1H NMR, 13C NMR, FT-IR, and HRMS.

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Pyrazoline analogs as potential anticancer agents and their apoptosis, molecular docking, MD simulation, DNA binding and antioxidant studies

Cited by 42 publications

References 76 publications

2‐Amino‐5‐substituted‐1,3,4‐oxadiazole as chemosensor for Ni(II) ion detection: antifungal, antioxidant, DNA binding, and molecular docking studies

2‐Amino‐5‐substituted‐1,3,4‐oxadiazole as chemosensor for Ni(II) ion detection: antifungal, antioxidant, DNA binding, and molecular docking studies

Exploring crystal, electronic, optical and NLO properties of ethyl 4-(3,4-dimethoxy phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro pyrimidine-5-carboxylate (MTTHPC)

Yeni pirazolin türevlerinin sentezi ve yapı karakterizasyonu

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