2024
Multifaceted Study of a Y‑Shaped Pyrimidine Compound: Assessing Structural Properties, Docking Interactions, and Third-Order Nonlinear Optics
Potla K, Nuthalapati P, Mohan J, Osório F, Valverde C, Vankayalapati S, Adimule S, Armaković S, Armaković S, Mary Y. Multifaceted Study of a Y‑Shaped Pyrimidine Compound: Assessing Structural Properties, Docking Interactions, and Third-Order Nonlinear Optics. ACS Omega 2024, 9: 7424-7438. PMID: 38405509, PMCID: PMC10882687, DOI: 10.1021/acsomega.3c04380.Peer-Reviewed Original ResearchNonlinear optical propertiesReactivity descriptorsDocking studiesMolecular dynamicsThird-order nonlinear opticsLocal reactivity propertiesPeriodic DFT calculationsOptical propertiesNonlinear optical materialsMolecular docking studiesX-ray diffractionThird-order nonlinear susceptibilityNonlinear susceptibilityDFT calculationsFourier transform infraredNuclear magnetic resonance techniquesNoncovalent interactionsWater moleculesSpectroscopic characterizationReactivity parametersCrystal structureMD simulationsStructural characterizationOptical materialsThermal analysis
2021
Molecular docking study of Momordica charantia Linn phytoconstituent with caspase 3 and implications for renoprotective actions in diabetes mellitus
Ghanta M, Nayaka S, Nuthalapati P, Afzal Khan A, Elango P, Lakkakula B. Molecular docking study of Momordica charantia Linn phytoconstituent with caspase 3 and implications for renoprotective actions in diabetes mellitus. Journal Of Nephropharmacology 2021 DOI: 10.34172/npj.2022.10394.Peer-Reviewed Original ResearchD-galacturonic acidCaspase 3Amino acid interactionsCaspase 3 enzymeAnti-apoptotic agentApoptosis executionerPDB databaseProtein structurePlant extractsCaspaseMolecular docking studiesAcid interactionsNeurodegenerative disease treatmentGlu124AutoDock versionBitter melon extractLys137Pectin compositionBitter melonMedicinal propertiesMelon extractMomordica charantiaPlantsPubChem databaseDisease treatment