Genetic Variation in TYMS in the One-Carbon Transfer Pathway Is Associated with Ovarian Carcinoma Types in the Ovarian Cancer Association Consortium

We previously reported risks of ovarian carcinoma for common polymorphisms in one-carbon (1-C) transfer genes. We sought to replicate associations for DPYD rs1801265, DNMT3A rs13420827, MTHFD1 rs1950902, MTHFS rs17284990 and TYMS rs495139 with risk of ovarian carcinoma overall, and to utilize the large sample of assembled cases to investigate associations by histological type

Identification of interaction of 1,2,3,6-Tetrahydro-2,6-dioxo-4-pyrimidinecarboxylic acid using DFT studies, molecular docking, biological activity and topology analysis for biological applications

1,2,3,6-Tetrahydro-2,6-dioxo-4-pyrimidinecarboxylic acid and its salts are present in the cells and bodily fluids of many living things, and they play a significant role in biological systems as precursors to pyrimidine nucleosides. The work aims to determine the structural and biological properties of TDPCA by theoretical and experimental spectroscopic investigations. B3LYP/6–311++G(d,p) level computations were used for all theoretical calculations. Functional groups, vibrational modes, and the aromatic nature of TDPCA have all been predicted for the molecule using FT-IR and FT-Raman spectroscopy techniques. The NBO analysis was conducted to comprehend the likely charge transfer interaction that exists in the molecule. The delocalization can be determined by the analysis of HOMO and LUMO. Low energy gap between HOMO and LUMO is shown to be predictive of electron transport and results in bioactivity in the molecule. Analysis of the molecule's topology was done to determine its reactivity. Using molecular docking, the anticancer efficacy of the drug against IA PI 3-kinase inhibitor receptors for protein targets (2WXQ) was investigated

Experimental and theoretical investigation of structure activity relationship on L-Lysine Monohydrate for antioxidant efficacy

Comprehensive spectroscopic research has been undertaken to investigate the structural behaviour of the l-lysine monohydrate molecule. The spectral properties of the l-lysine monohydrate molecule in solid phase were examined using Fourier Transform Infrared (FTIR) and Fourier Transform Raman methods. The B3LYP/6–311++G (d, p) computations were used to optimize the structure of the molecule. To provide complete vibrational spectral assignments, vibration energy distribution analysis (VEDA) was used. The Natural bond orbital (NBO) analysis explains the stability and distinct forms of hydrogen bonds with in the molecule. The chemical stability of the molecule is predicted by Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) analysis. Non-Covalent Interaction (NCI) analysis was done to identify weak interactions according to density of electron of the title compound. The fukui function identified the chemical reactivity sites. To predict its antioxidant efficacy, docking studies were done

Structural and spectroscopic investigation of 1-acetyl-2-(4-ethoxy-3-methoxyphenyl) cyclopropane and its NLO activity

To identify promising compounds and to develop a potent non-linear optical material, the molecule 1-acetyl-2-(4-ethoxy-3-methoxyphenyl) cyclopropane (AEMC) was selected. FTIR and FT-Raman spectroscopy techniques were employed to predict the functional groups and vibrational modes of AEMC. Gaussian 09 W software was utilised to analyse the parameters of the optimised title compound. Reactive sites were forecasted using MEP plots. To clarify the chemical significance of the molecule, ELF and LOL are utilised. Furthermore, the presence of interactions within the molecule is confirmed by RDG analysis. The strong and weak hydrogen bonds between the non-bonding atoms of AEMC are studied with the aid of AIM analysis. Additionally, the material's capacity to produce non-linear effects (NLO) was ascertained by examining the linear polarizability and first order hyper polarizability values

Density functional theory calculations, vibrational spectral analysis and topological analysis of 1-acethyl-2(4-isopropoxy-3-methoxyphenyl) cyclopropane with docking studies

A systematic spectroscopic investigationof 1-acethyl-2(4-isopropoxy-3-methoxyphenyl) cyclopropanewasperformed by utilizing Density functional theory approaches at B3LYP level usingGaussian 09 W software package. The FT-IR and FT-Raman techniques were utilized to assign the spectral properties of the title compound. On the basis of Natural Bond Orbital (NBO) analysis,the transfer of second order perturbation energies and ElectronDensity (ED) from filled lone pairs of Lewis base to unfilled Lewis acid sites wereanalysed. The chemical stability,distribution of energy and energetic behaviour of the compound were calculated from the Highest Occupied and Lowest Unoccupied Molecular Orbital (HOMO-LUMO) Analysis. The nucleophilic and electrophilic locales of the moleculewas perceived by the Molecular electrostatic potential (MEP). NCI investigation gives data around the inter and intra non covalent interlinkages. By using the Multiwavefunction software the topological analysis of ELF and LOL were performed. The chemical reactivity sites were determined by means of the fukui function. The assignments of vibrational spectra were computed using thevibration energy distribution analysis (VEDA). Drug similarityfactors were intended to understand the biological aspects. Vadar software was used to generate the Ramachandran plot. The bioactivity of the title compound was confirmed fromthe molecular docking studies