Electronic, Thermodynamic Properties, Nonlinear Optical Responses, and Molecular Docking Studies on Cephalexin

The topology analysis of electron localization function (ELF), localized orbital locator (LOL), the study nonlinear optical properties, thermal and biological activities cephalexin have been performed using DFT/B3LYP employing 6-311++G(d,p) basis sets. Mulliken atomic charge on atoms has calculated. quantities describing (NLO) properties like molecular polarizability (α), first hyperpolarizability (β), second (γ) were comparable to values urea. computed value was found be negative, which is an important feature for system controllable NLO devices. thermodynamic heat capacity (S), enthalpy (H), entropy (S) are positively correlated with temperature. Further, title molecule shows good potentiality binding selected target protein matrix metalloproteinase-2.