Spectroscopic and molecular docking studies on 1-Hydroxyanthraquinone: A potent ovarian cancer drug

Valarmathi, T.; Premkumar, R.; Benial, A. Milton Franklin

doi:10.1016/j.molstruc.2020.128163

Cited by 29 publications

(8 citation statements)

References 58 publications

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“…They are based on comparisons between Raman spectra recorded on solid samples (purified powders) and TDDFT calculations, with considerations for conformational variations and intermolecular hydrogen bonding. In most reports of calculated spectra, assignments are based on the best fit solution for all peak positions to the experimental spectra. ,, Here, we take a different approach by identifying spectral regions that contain a series of peaks with the correct relative spectral positions and amplitudes. In addition, rather than describing modes by identifying the vibrating molecular region, visual vibration maps are created in which the molecule is drawn with a bond thickness proportional to its stretching amplitude and the red/blue color to indicate the relative phase. , This approach is intended to help researchers identify the most characteristic and detectable modes and to understand their complex vibrational motions.…”

Section: Results and Discussionmentioning

confidence: 99%

The Raman Active Vibrations of Flavone and Quercetin: The Impact of Conformers and Hydrogen Bonding on Fingerprint Modes

et al. 2023

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The detection and analysis of flavonoids by Raman spectroscopy are of interest in many fields, including medicinal chemistry, food science, and astrobiology. Spectral interpretation would benefit from better identification of the fingerprint vibrational peaks of different flavonoids and how they are affected by intermolecular interactions. The Raman spectra of two flavonoids, flavone and quercetin, were investigated through comparisons between spectra recorded from pure powders and spectra calculated with time dependent density functional theory (TDDFT). For both flavone and quercetin, 17 peaks were assigned to specific molecular vibrations. Both flavonoids were found to have a split peak between 1250–1350 cm–1 that is not predicted by TDDFT calculations on isolated molecules. In each case, it is shown that the addition of hydrogen bonded molecules arranged based on crystal structures reproduces the split peaks. These peaks were due to a stretching vibration of the bond between benzopyrone and phenyl rings and represent a characteristic spectral feature of flavonoids. Spectra of pollen grains from Quercus virginiana were also recorded and exhibit several peaks that correspond to the quercetin spectrum.

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Section: Results and Discussionmentioning

confidence: 99%

The Raman Active Vibrations of Flavone and Quercetin: The Impact of Conformers and Hydrogen Bonding on Fingerprint Modes

et al. 2023

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“…The Lochnericine molecule’s molecular structure was optimized using the DFT/B3LYP method with the cc-pVTZ basis set ( Valarmathi et al, 2020a ). Figure 1 depicts the optimized molecular structure of the lochnericine molecule, and its energy value was determined to be 1,111.43 a. u.…”

Section: Resultsmentioning

confidence: 99%

Targeting potential receptor molecules in non-small cell lung cancer (NSCLC) using in silico approaches

Kirubhanand

Leonora²,

Anitha³

et al. 2023

Front. Mol. Biosci.

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Introduction: Non-Small Cell Lung Cancer is the most prevalent type of cancer in lung cancer. Chemotherapy, radiation therapy, and other conventional cancer treatments have a low success rate. Thus, creating new medications is essential to halt the spread of lung cancer.Methods: In this study bioactive nature of lochnericine against Non-Small Cell Lung Cancer (NSCLC) was analyzed using various computational approaches such as quantum chemical calculations, molecular docking, and molecular dynamic simulation. Furthermore, the MTT assay shows the anti-proliferation activity of lochnericine.Results and Discussion: Using Frontier Molecular Orbital (FMO), the calculated band gap energy value associated with bioactive compounds and the molecule’s potential bioactivity is confirmed. The H38 hydrogen atom and O1 oxygen atom in the molecule are effectively electrophilic, and potential nucleophilic attack sites were confirmed through analysis of the Molecular electrostatic potential surface. Furthermore, the electrons within the molecule were delocalized, which confers bioactivity on the title molecule and was authorized through Mulliken atomic charge distribution analysis. A molecular docking study revealed that lochnericine inhibits non-small cell lung cancer-associated targeted protein. The lead molecule and targeted protein complex were stable during molecular dynamics simulation studies till the simulation period. Further, lochnericine demonstrated remarkable anti-proliferative and apoptotic features against A549 lung cancer cells. The current investigation powerfully suggests that lochnericine is a potential candidate for lung cancer.

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“…A luminescence, fluorescence, colorimetric, or interferometric transducer can be used. Variation in wavelengths or SPR in response to analyte recognition are converted into an electrical/digital readout using optical transducers [46] Photonic crystal biosensors: Photonic crystal biosensors, which use an optical transducer, are a new type of biosensor. This type of biosensors can capture light from a tiny area which allows for higher measurement sensitivity, and then transmits it into a high electromagnetic field for display.…”

Section: Optical Biosensors Against Cancermentioning

confidence: 99%

Application of Biosensors in Cancers, An Overview

Quazi¹

2022

Preprint

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The deadliest disease in the world, cancer, kills many people every year. The early detection is the only hope for the survival of malignant cancer patients. As a result, in the preliminary stages of , the diagnosis of cancer biomarkers at the cellular level is critical for improving cancer patient survival rates. For decades, scientists have focused their efforts on the invention of biosensors. Biosensors, in addition to being employed in other practical scenarios, can essentially function as cost effective and highly efficient devices for this purpose. Traditional cancer screening procedures are expensive, time-consuming, and inconvenient for repeat screenings. Biomarker-based cancer diagnosis, on the other hand, is rising as one of the most potential tools for early detection, disease progression monitoring, and eventual cancer treatment. As Biosensor is an analytical device, it allows the selected analyte to bind to the biomolecules being studied (– for example RNA, DNA, tissue, proteins, cells). They can be divided based on the kind of biorecognition or transducer elements on the sensor. Most biosensor analyses necessitate the analyte being labeled with a specific marker. In this review article, the application of distinct variants of biosensors against cancer has been described.

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Spectroscopic and molecular docking studies on 1-Hydroxyanthraquinone: A potent ovarian cancer drug

Cited by 29 publications

References 58 publications

The Raman Active Vibrations of Flavone and Quercetin: The Impact of Conformers and Hydrogen Bonding on Fingerprint Modes

The Raman Active Vibrations of Flavone and Quercetin: The Impact of Conformers and Hydrogen Bonding on Fingerprint Modes

Targeting potential receptor molecules in non-small cell lung cancer (NSCLC) using in silico approaches

Application of Biosensors in Cancers, An Overview

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