In Silico Investigation of Molecular Properties and Molecular Docking of Darunavir: An Anti-HIV Drug

A second-generation HIV protease enzyme inhibitor, darunavir is used in combination therapy for patients with history of prior antiretroviral treatments. It inhibits the cleavage of HIV encoded gag-pol polyprotein in cells contaminated by a virus and thereby hinders the development of mature and infectious new virions. In this paper, optimization of molecular geometry of darunavir has been obtained by Density Functional Theory based B3LYP and ωB97XD methods with 6–311+G(d,p) basis set. The electro-optical, global reactivity descriptors, and UV–visible spectrum of the drug have been examined using both the functionals. Further, binding affinity of darunavir at different sites of protein receptor (PDB ID: 5b18) has been analyzed using molecular docking technique. Results have been used to discuss electro-optical and electronic properties of the drug along with its binding affinities with protein receptors.