ArticleSpectrochimica acta. Part A, Molecular and biomolecular spectroscopy2019
Computational evaluation of the reactivity and pharmaceutical potential of an organic amine: A DFT, molecular dynamics simulations and molecular docking approach.
Article in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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10 citing papers in PubMed.
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- A DFT study for hydrogen storage application on pristine magnesium dicarbide (MgCRSC advances · 2025Article
- Application of Density Functional Theory to Molecular Engineering of Pharmaceutical Formulations.International journal of molecular sciences · 2025Review
- Adsorption behavior of different cresols on bismuthene: a DFT study.RSC advances · 2024Article
- Computational Chemistry Strategies to Investigate the Antioxidant Activity of Flavonoids-An Overview.Molecules (Basel, Switzerland) · 2024Review
- Exploring the sensing potential of Fe-decorated h-BN toward harmful gases: a DFT study.RSC advances · 2024Article
- Molecular Mechanisms Involved in the Chemical Instability of ONC201 and Methods to Counter Its Degradation in Solution.Pharmaceutics · 2023Article
- Exploring the therapeutic mechanisms of Gleditsiae Spina acting on pancreatic cancerRSC advances · 2023Article
- A computational approach to analyse the amino acid variants of GLB1 protein causing GM1 Gangliosidosis.Metabolic brain disease · 2021Article
- Mechanism of antioxidant properties of quercetin and quercetin-DNA complex.Journal of molecular modeling · 2020Article
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Abstract
2-[N-(carboxymethyl)anilino] acetic acid (PIDAA) molecule has been spectroscopically characterized and computationally investigated for its fundamental reactive properties by a combination of density functional theory (DFT) calculations, molecular dynamics (MD) simulations and molecular docking procedure. A comparison drawn between the simulated and experimentally attained spectra by FT-Raman and FT-IR showed concurrence. The natural bond orbital (NBO) analysis enabled in comprehending the stability and charge delocalization in the title molecule. The first hyperpolarizability which is an important parameter for future studies of nonlinear optics (NLO) was calculated to check the potential of the molecule to be an NLO material. Besides, frontier molecular orbitals (FMO), electron localization function (ELF) and localized orbital locator (LOL) analysis were performed. Energy gap (ΔE), electronegativity (χ), chemical potential (μ), global hardness (η), softness (S), Mulliken population analysis on atomic charges and thermodynamic properties of the title compound at different temperatures have been calculated. The local reactive properties of PIDAA have been addressed by MEP and ALIE surfaces, together with bond dissociation energy for hydrogen abstraction (H-BDE). MD simulations have been used in order to identify atoms with pronounced interactions with water molecules. The pharmaceutical potential of PIDAA has been considered by the analysis of drug likeness parameters and molecular docking procedure. The biological activity of the molecule in terms of molecular docking has been analyzed theoretically for the treatment of SARS and minimum binding energy calculated. The Ramachandran plot was used to check the stereochemistry of the protein structure. In addition, a comparison of the physiochemical parameters of PIDAA and commercially available drugs (Yu et al., 2004; Tan et al., 2004; Elshabrawy et al., 2014; Chu et al., 2004; Gopal Samy and Xavier, 2015) were carried out.
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