Hirshfeld surface, fukui function, molecular docking, molecular dynamics investigation on human immunodeficiency virus-1 (HIV) organism with 2,6-dibromo-4-chloroaniline

• “Nucleophilicity” is the ability of a reactant to share electrons with an electrophile species during a reaction. • Hirshfeld surface, how a molecule’s interactions with other molecules relate to its different characteristics. • Molecular dynamics to study and evaluate the structures of gases, liquids, and solids. 2,6-Dibromo-4-chloroaniline is a planar molecule. Functional analysis based on vibrational modes is made clearer by spectral analysis. Quantum chemical calculation are characterized, its electronegativity in addition to local characteristics such as electrophilicity and Fukui function. ELF study aims to understand the quantitative behavior of electrons within a system. Docking simulation has been used to assess the energy of binding and coupling between the enhanced protein and ligand combination molecules. The research and development of new drugs heavily relies on the chemical properties of toxicity, metabolism, excretion, distribution, and absorption. The Hirshfeld surface was a helpful tool for illustrating characteristics, such as the electrostatic potential of a molecule inside a crystal structure, that could be quickly and easily learned.