Pooventhiran, T. published the artcileHydrogen bonds between valsartan and solvents (water and methanol): Evidences for solvation dynamics using local energy decomposition and abinitio molecular dynamics analysis, Application of (S)-2-(N-((2′-(1H-Tetrazol-5-yl)-[1,1′-biphenyl]-4-yl)methyl)pentanamido)-3-methylbutanoic acid, the publication is Journal of Molecular Liquids (2022), 118856, database is CAplus.
The change in Gibbs energy when an ion or mol. moves from a vacuum to a solvent is known as solvation energy and solvation is the process of attracting and associating mols. of a solvent with mols. or ions of a solute. Valsartan belongs to the class of drugs known as angiotensin II inhibitors. It is primarily used to treat excessive blood pressure, congestive heart failure and improve the odds of living longer after a heart attack. The main aim of this paper is to study how solvent mols. like water and methanol interact with valsartan. The systems are optimized using the level DFT/B3LYP cc-pVDZ and this geometry was used for Natural bond orbital (NBO), bin-covalent interactions (NCI), and wavefunction assay. PBE0-D3/def2-TZVP is used to perform abinitio mol. dynamics (AIMD) simulations and DLPNO-CCSD(T) for Local Energy Decomposition (LED). Valsartan can produce five fragments: biphenylmethane-, Bu, isopropyl-, N-acyl-Nmethylglycine- and tetrazole, and bond energy (change in enthalpy) is 2451.11 kcal/mol. NBO shown orbital energies of valsartan in a vacuum and its complexes are in order of oxygen electron pairs is valsartan-water > valsartan-methanol > valsartan; similarly, nitrogen electron pairs valsartan-methanol > valsartan > valsartan-water and carbon electron pairs valsartan-water = valsartan-methanol > valsartan. NCI explains the noncovalent interactions of valsartan in vacuum and valsartan with water and methanol (complex) mols.; inter and intra interactions of them. Binding energies of interactions and total binding energies indicated that valsartan-water is of lower energy with more stability than valsartan-methanol is higher energy with less stable. AIMD of valsartan-water is greater simulations and valsartan-methanol is poor simulations between them.
Journal of Molecular Liquids published new progress about 137862-53-4. 137862-53-4 belongs to amides-buliding-blocks, auxiliary class GPCR/G Protein,Angiotensin Receptor, name is (S)-2-(N-((2′-(1H-Tetrazol-5-yl)-[1,1′-biphenyl]-4-yl)methyl)pentanamido)-3-methylbutanoic acid, and the molecular formula is C24H29N5O3, Application of (S)-2-(N-((2′-(1H-Tetrazol-5-yl)-[1,1′-biphenyl]-4-yl)methyl)pentanamido)-3-methylbutanoic acid.
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