Electronic, Thermodynamic Properties, Nonlinear Optical Responses, and Molecular Docking Studies on Cephalexin
| Autor: | Tarun Chaudhary, Bhawani Datt Joshi |
|---|---|
| Rok vydání: | 2022 |
| Zdroj: | Journal of Institute of Science and Technology. 27:83-92 |
| ISSN: | 2467-9240 2467-9062 |
| Popis: | The topology analysis of electron localization function (ELF), localized orbital locator (LOL), the study of nonlinear optical properties, thermal properties, and biological activities of cephalexin have been performed using DFT/B3LYP and employing 6-311++G(d,p) basis sets. The Mulliken atomic charge on atoms has been calculated. The quantities describing nonlinear optical (NLO) properties like molecular polarizability (α), first hyperpolarizability (β), and second hyperpolarizability (γ) were comparable to the values of urea. The computed value of the second hyperpolarizability was found to be negative, which is an important feature for the system of controllable NLO devices. The thermodynamic properties like heat capacity (S), enthalpy (H), and entropy (S) are positively correlated with the temperature. Further, the title molecule shows good potentiality for binding with the selected target protein matrix metalloproteinase-2. |
| Databáze: | OpenAIRE |
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