Structure elucidation, DNA binding and molecular docking studies of natural compounds isolated from Crateva religiosa leaves

Parveen, Mehtab; Aslam, Afroz; Siddiqui, Sharmin; Tabish, Mohammad; Pradeep, Chullikkattil P.; Alam, Mahboob

doi:10.1016/j.molstruc.2021.131976

Cited by 6 publications

(1 citation statement)

References 15 publications

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“…UV-Visible absorption spectroscopy is one of the most fundamental and extensively used experimental techniques for evaluating the stability of ct-DNA and interactions with small ligand molecules [32]. Complex formation is usually accompanied by changes in the intensity and position of the absorption spectra [33]. The absorption maximum of compound 2 was centered on 273 nm.…”

Section: Uv-visible Absorption Spectroscopymentioning

confidence: 99%

Isolation, Identification, Spectral Studies and X-ray Crystal Structures of Two Compounds from Bixa orellana, DFT Calculations and DNA Binding Studies

et al. 2022

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4,6-Diacetylresorcinol (1) and 3-O-methylellagic acid dihydrate (2), both biologically significant compounds, were extracted from Bixa orellana and studied using IR, 1H, and 13C NMR, and UV-vis spectroscopic techniques. X-ray crystallographic techniques were also used to establish the molecular structure of the isolated compounds 1 and 2. Geometric parameters, vibrational frequencies, and gauge including atomic orbital (GIAO) 1H and 13C NMR of 1 and 2 in the ground state were computed by the density functional theory (DFT) using B3LYP/6-311G(d,p) basis set backing up experimental studies and established the correct structure of isolated compounds. The parameters obtained from the combined DFT, and X-ray diffraction studies are mutually agreed to establish correct structures of 1 and 2. In addition, an electrostatic potential map and HOMO−LUMO energy gap were made using the DFT calculation to determine the distribution of energy and the chemical reactivity region of the isolated compounds. The current study also provides further insights into the interaction of compound 2 with ct-DNA using numerous biophysical and in silico techniques. Moreover, in silico studies indicate that compound 2 binds to the DNA in the minor groove. Lipinski’s rule of five revealed a higher tendency of compound 2 towards drug-likeness. The bioavailability and synthetic accessibility score for compound 2 was found to be 0.55 and 3.21, suggesting that compound 2 could serve as an effective therapeutic candidate.

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Section: Uv-visible Absorption Spectroscopymentioning

confidence: 99%

Isolation, Identification, Spectral Studies and X-ray Crystal Structures of Two Compounds from Bixa orellana, DFT Calculations and DNA Binding Studies

et al. 2022

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In Vitro and Computational Approaches to Untangle the Binding Mechanism of Galangin with Calf Thymus DNA

Naik

Seetharamappa²

2022

J Fluoresc

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Green access to flavonols by one-pot serial aldol condensation/Algar–Flynn–Oyamada reaction catalyzed using the new bio-based catalyst of alkaline amylopectin

Tamaddon,

Rashidi

2023

Res Chem Intermed

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Herein, alkaline-amylopectin (AAp) was prepared under chemomechanically dry conditions, characterized by base capacity, FT-IR, FESEM, TEM, and TGA analyses, and held as a new bio-organic base catalyst in the one-pot synthesis of flavonols. With a base capacity of 7.3 mmolHO -/g, AAp catalyzed initial aldol condensation and co-operated with the aqueous hydrogen peroxide in the further Algar-Flynn-Oyamada reaction to give high yield of flavonol anti-oxidants.So, either the first aldol-condensation or the latter oxidative cyclization/hydroxylation of the in situ formed 2´-hydroxy-chalcons proceeded successfully in a pot and flavonol products formed with no aurone side product. The structure of the supra-molecular base catalyst AAp was found to be well preserved after five times reusing. This protocol rewards the simple available reactants, no aurone side product, short reaction time, high yield, and catalyst reusability.

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Structure elucidation, DNA binding and molecular docking studies of natural compounds isolated from Crateva religiosa leaves

Cited by 6 publications

References 15 publications

Isolation, Identification, Spectral Studies and X-ray Crystal Structures of Two Compounds from Bixa orellana, DFT Calculations and DNA Binding Studies

Isolation, Identification, Spectral Studies and X-ray Crystal Structures of Two Compounds from Bixa orellana, DFT Calculations and DNA Binding Studies

In Vitro and Computational Approaches to Untangle the Binding Mechanism of Galangin with Calf Thymus DNA

Green access to flavonols by one-pot serial aldol condensation/Algar–Flynn–Oyamada reaction catalyzed using the new bio-based catalyst of alkaline amylopectin

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