Effect of different solvent role, intermolecular forces, allergies and inflammations receptors (H1R & GPCRs) interactions of (2R)-2-{2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy] ethyl}-1-ethylpyrrolidine

•Activity against Inflammation and Allergies with (2R)-2-{2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy] ethyl}-1-ethylpyrrolidine.•Covalent surface connections were predicted with ELF & LOL maps.•Molecular level solvent interactions were performed with UV–Vis, MEP and FMOs.•Intra-molecular interactions were assessed by NBO, NLMO & NHO analysis. The title compound is (2R)-2-{2-[1-(4-chlorophenyl)-1-phenylethoxy] ethyl}-1-methylpyrrolidine (CLS) and its market name is clemastine. The present molecule is a first-generation antihistamine that treats both colds and allergy-related rhinitis complaints. Antihistamines, which include clemastine, are a class of drugs. It performs by blocking the body's particular histamine from causing allergy symptoms. In this study, the comparison of the spotted geometrical optimization and chemical vibrational spectrum data obtained from the FT-IR and FT-Raman bands with the calculated values obtained from the DFT technique simulation. The structure of the molecule has been determined by the Raman approach using absorbed IR light and scattering radiation, with a focus on the major functional groups (Cl, O, and N). The differences in electro-negative have been addressed, and their effects on biochemistry and medicine were examined. The MEP-map, ELF, and LOL parameters of the molecule were used to describe its chemical reactivity. NHO, NLMO, and NBO's intramolecular relationships were studied. The HOMO-LUMO space of energy in the outer limits of the molecular orbital system was further determined. The primary protease activity of people's histamine H1 cell receptor in complex with the doxepin inhibitor, as well as G-protein-coupled receptors (GPCRs), were the targets of the biological investigation of the title's molecule, which was carried out by employing molecular docking study. GPRs have become important therapeutic targets in recent years. The results of the molecular investigation show that the most effective inhibitory anti-allergic pharmacological molecule for use in contemporary therapeutic targets is clemastine.