Summary of the computational results.

Table A. The results of the molecular docking between target and library of natural compounds. Table B. Data on the chemical and physical properties of reference and lead compounds. Table C. The molar refractivity, saturation, and promiscuity profiles of front-runner compounds. Table D. The ADMET properties of front-runner compounds. Table E. The bioactivities of reference and lead compounds on different drug targets. Table F. The physicochemical properties of reference and lead compounds. Table G. The amino acids found in the binding pockets of the target protein. Table H. The RMSD data from the apo and holo forms of the target. Table I. The RMSF data from the apo and holo forms of the target. Table J. The PCA data from the apo and holo forms of the target. Table K. The DCCM data from the apo and holo forms of the target. Table L. The B-factor data from the apo and holo forms of the target. Table M. The radius of gyration data from the apo and holo forms of the target. Table N. Summary of data after MDS of the apo and holo forms of the target. Table O. BLAST result for the homologues of the target protein in the human species.
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