3.10. Principle component analysis PCA is one of the most familiar methods of multivariate analysis which attempts to model the total variance of originally formed data set with the unrelated principal components. Absorption rate, TPSA, MW, clog P, NOHNH, NON, number of rotatable bonds and Lipinski’s violations were the various variable properties on which PCA was performed using linear correlation as shown in Figure 6A and 6B. PCA analysis was also performed on leadlikeness (Table 14; Figure 7) as well as for bioactivity score parameters using linear correlation between the variables (Table 13; Figure 8) Figure 6. PCA of physiological properties of WS phytoconstituents versus FDA–approved standard reference drugs (Losartan, Procainamide, Cinacalcet, Arbidol, Hydroxychloroquine, Oberadilol, Poziotinib). (A) Scatter Plot (B) 3D Point Plot. Figure 7. PCA of leadlikeness of WS phytoconstituents versus FDA–approved standard reference drugs (Losartan, Procainamide, Cinacalcet, Arbidol, Hydroxychloroquine, Oberadilol, Poziotinib). (A) Scatter Plot (B) 3D Point Plot. Figure 8. PCA of bioactivity score prediction of WS phytoconstituents versus FDA– approved standard reference drugs (Losartan, Procainamide, Cinacalcet, Arbidol, Hydroxychloroquine, Oberadilol, Poziotinib). (A) Scatter Plot (B) 3D Point Plot. Table 15. Toxicity risk assessment of WS phytoconstituents versus FDA-approved standard reference drugs (Losartan, Procainamide, Cinacalcet, Arbidol, Hydroxychloroquine, Oberadilol, Poziotinib). S. No. Ligands Mutagenic Tumorigenic Reproductive effective Irritant 1. Withaferin A None None Mild None 2. Withanolide A None Mild Mild Mild 3. Withanolide B None Mild Mild Mild 4. Withanolide D None None Mild None 5. Withanolide E None None Mild None 6. Withanone None Mild Mild Mild 7. Viscosalactone B None None None None 8. Anaferine None None None None 9. Withasomnine None None None None 10. Losartan None None None None 11. Procainamide None None None High 12. Cinacalcet None High None None 13. Arbidol None None None None 14. Hydroxychloroquine High None None None 15. Oberadilol None High None None 16. Poziotinib High Mild Mild Mild As is evident from Figures 6–8, all WS phytoconstituents fall close in 3D to the standard reference drugs used in the present study, thereby denoting their ‘drug-like’ character. Tables 16, 17 and 18 represent the Bravais–Pearson (linear correlation) coefficients of WS phytoconstituents versus FDA-approved standard reference drugs. Table 16. Bravais–Pearson (linear correlation) coefficient of WS phytoconstituents versus FDA-approved standard reference drugs (Losartan, Procainamide, Cinacalcet, Arbidol, Hydroxychloroquine, Oberadilol, Poziotinib) for physicochemical properties. Properties   1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 % AB 1   –0.719 –0.867 0.387 –0.807 0.0443 –1 0.274 0.99 –0.0259 0.037 –0.0781 0.0966 –0.0537 0.0186 5.38E–05 (NOHNH) 2 –0.719   0.582 –0.357 0.399 0.243 0.719 –0.466 –0.779 0.214 0.45 –0.346 0.156 0.032 –0.0146 –1.39E–08 (NON) 3 –0.867 0.582   0.0762 0.938 –0.0124 0.867 0.11 –0.893 –0.397 –0.147 –0.119 –0.00919 –0.0307 0.0873 2.76E–09 LV 4 0.387 –0.357 0.0762   0.0607 0.182 –0.387 0.76 0.35 –0.822 –0.0907 –0.427 –0.103 –0.00279 –0.0306 1.09E–08 MW 5 –0.807 0.399 0.938 0.0607   0.012 0.807 0.278 –0.821 –0.491 –0.203 0.157 0.0848 –0.0985 –0.0469 5.89E–10 RB 6 0.0443 0.243 –0.0124 0.182 0.012   –0.0443 0.363 0.0185 –0.386 0.905 0.157 –0.0754 –0.0364 0.00653 4.45E–09 TPSA 7 –1 0.719 0.867 –0.387 0.807 –0.0443   –0.274 –0.99 0.0259 –0.0371 0.0782 –0.0964 0.0537 –0.0186 5.38E–05 clog Pc 8 0.274 –0.466 0.11 0.76 0.278 0.363 –0.274   0.264 –0.931 –0.0242 0.205 0.112 0.0929 0.00734 –1.71E–08 pc1 9 0.99 –0.779 –0.893 0.35 –0.821 0.0185 –0.99 0.264   9.62E–09 –8.89E–09 5.33E–09 –1.73E–08 6.60E–09 –5.23E–09 1.16E–08 pc2 10 –0.0259 0.214 –0.397 –0.822 –0.491 –0.386 0.0259 –0.931 9.62E–09   –5.16E–09 –9.75E–09 –1.46E–08 –1.70E–09 3.02E–10 –8.98E–10 pc3 11 0.037 0.45 –0.147 –0.0907 –0.203 0.905 –0.0371 –0.0242 –8.89E–09 –5.16E–09   1.02E–08 –8.09E–09 –2.00E–09 –2.34E–08 –1.94E–08 pc4 12 –0.0781 –0.346 –0.119 –0.427 0.157 0.157 0.0782 0.205 5.33E–09 –9.75E–09 1.02E–08   –7.30E–09 9.18E–09 –6.69E–09 5.02E–09 pc5 13 0.0966 0.156 –0.00919 –0.103 0.0848 –0.0754 –0.0964 0.112 –1.73E–08 –1.46E–08 –8.09E–09 –7.30E–09   4.55E–09 9.35E–09 2.03E–09 pc6 14 –0.0537 0.032 –0.0307 –0.00279 –0.0985 –0.0364 0.0537 0.0929 6.60E–09 –1.70E–09 –2.00E–09 9.18E–09 4.55E–09   6.33E–09 –1.14E–08 pc7 15 0.0186 –0.0146 0.0873 –0.0306 –0.0469 0.00653 –0.0186 0.00734 –5.23E–09 3.02E–10 –2.34E–08 –6.69E–09 9.35E–09 6.33E–09   –1.39E–08 pc8 16 5.38E–05 –1.39E–08 2.76E–09 1.09E–08 5.89E–10 4.45E–09 5.38E–05 –1.71E–08 1.16E–08 –8.98E–10 –1.94E–08 5.02E–09 2.03E–09 –1.14E–08 –1.39E–08   Table 17. Bravais–Pearson (linear correlation) coefficient of WS phytoconstituents versus FDA–approved standard reference drugs (Losartan, Procainamide, Cinacalcet, Arbidol, Hydroxychloroquine, Oberadilol, Poziotinib) for drug like properties and leadlikeness. Properties   1 2 3 4 5 6 LL 1   –0.669 0.631 0.858 –0.51 –0.066 clog Pc 2 –0.669   –0.754 –0.912 –0.173 –0.372 clogS 3 0.631 –0.754   0.896 0.311 –0.316 pc1 4 0.858 –0.912 0.896   –1.95E–09 1.70E–09 pc2 5 –0.51 –0.173 0.311 –1.95E–09   8.57E–10 pc3 6 –0.066 –0.372 –0.316 1.70E–09 8.57E–10   Table 18. Bravais–Pearson (linear correlation) coefficient of WS phytoconstituents versus FDA–approved standard reference drugs (Losartan, Procainamide, Cinacalcet, Arbidol, Hydroxychloroquine, Oberadilol, Poziotinib) for bioactivity score prediction. Properties   1 2 3 4 5 6 7 8 9 10 EI 1   0.0219 0.658 0.923 0.689 0.901 0.37 0.114 –0.0254 0.193 GPCR 2 0.0219   0.317 –0.0436 0.573 0.354 –0.894 0.229 –0.148 0.0199 ICM 3 0.658 0.317   0.543 0.762 0.849 –0.13 –0.501 –0.101 –0.0238 NRL 4 0.923 –0.0436 0.543   0.599 0.836 0.456 0.244 –0.106 –0.151 PI 5 0.689 0.573 0.762 0.599   0.905 –0.318 0.0426 0.276 –0.0383 pc1 6 0.901 0.354 0.849 0.836 0.905   1.08E–09 8.12E–09 –3.79E–09 1.67E–08 pc2 7 0.37 –0.894 –0.13 0.456 –0.318 1.08E–09   7.21E–09 1.03E–09 –4.17E–09 pc3 8 0.114 0.229 –0.501 0.244 0.0426 8.12E–09 7.21E–09   4.11E–09 3.79E–10 pc4 9 –0.0254 –0.148 –0.101 –0.106 0.276 –3.79E–09 1.03E–09 4.11E–09   9.73E–09 pc5 10 0.193 0.0199 –0.0238 –0.151 –0.0383 1.67E–08 –4.17E–09 3.79E–10 9.73E–09