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In silico Computation of Theoretical Physicochemical Properties and Pharmacokinetic Profiles of Some Novel Substituted Amodiaquine Based Compounds

DEBARSHI KAR MAHAPATRA, Kanhaiya M. Dadure, Animeshchandra G. M. Haldar


Based on our previous molecular docking research studies of amodiaquine-based compounds and establishment of 3 potent inhibitors (8, 9, and 21), in the present study, a continued effort was presented where physicochemical parameters such as lipophilicity (log P), molar refractivity (cLogP), heat of formation (at 250 Kcal/mol), Gibb’s free energy ( KJ/mol), bond energy (Kcal/mol), dipole-dipole energy (Kcal/mol), stretch energy (Kcal/mol), torsion energy (Kcal/mol), and total energy (Kcal/mol) using the ChemDraw 3D 8.0 software for 25 compounds. The pharmacokinetic parameters such as Solute Total SASA, QP log P for octanol/gas, Jorgensen Rule of 3 Violations, Solute Dipole Moment (D), Maximum Transdermal Transport Rate (Jm), Number of Primary Metabolites, Qualitative Model for H.O.A., Solute as Donor - Hydrogen Bonds, Solute Molecular Weight (MW), Apparent MDCK (nm/sec), Solute Carbon Pi SASA, QP log S for aqueous solubility, % Human Oral Absorption (±20%), Solute Weakly Polar SASA, QP log Kp for skin permeability, Solute Hydrophobic SASA, Apparent Caco-2 (nm/sec), QP log BB for brain/blood, Solute Hydrophilic SASA, Predicted CNS Activity (-- to ++), QP log P for water/gas, Solute vdW Polar SA (PSA), Lipinski Rule of 5 Violations, Solute Molecular Volume (A^3), QP log P for octanol/water, Solute as Acceptor – H-Bonds, QP log S, Solute Globularity (Sphere = 1), QP log K - Serum Protein Binding, Solute Ionization Potential (eV), HERGK+ Channel Blockage, QP Polarizability (Angstroms^3), and Solute Electron Affinity (eV) were determined using the Schrodinger Maestro 9.1 software for 3 best inhibitors.

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