Computational analysis and molecular docking study of 4-(carboxyamino)-3-guanidino-benzoic acid

The present work investigates the structural and chemical studies on4-(carboxyamino)-3-guanidino-benzoic acid using quantum computational methods. The revamped geometric structure and its quantum chemical parameters were obtained throughDFT-B3LYP/6-311G HF/6-31G method. Further inter and intra molecular interactions, electrophilic, nucleophilic and chemical reactivity sites are obtained by molecular electrostatic potential, HOMO-LUMO and Global chemical reactivity descriptors. Mulliken atomic charges were reported with NBO analysis. Thermodynamic property and Non-Linear Optical properties of the title compound are also reported. The calculated quantum chemical parameters show high reactivity and the dipole moment was high enough to induce nonlinear characteristics which are needed for applications in optoelectronic devices. The molecular docking study of the compound is carried out against active sites of four proteins. The periplasmic binding protein 1US5 is highly essential to resist Agrobacterium tumefaciens. In our docking analysis, the protein 1US5 shows the best results than other three proteins which could be used for further analysis. Our findings provide further insight into the physical and chemical properties of the title molecule as well as point to prospects for its application in future studies.