PMC:7755033 / 90486-97364 JSONTXT

{"target":"https://pubannotation.org/docs/sourcedb/PMC/sourceid/7755033","sourcedb":"PMC","sourceid":"7755033","source_url":"https://www.ncbi.nlm.nih.gov/pmc/7755033","text":"3.10. Principle component analysis\nPCA 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)\nFigure 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.\nFigure 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.\nFigure 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.\nTable 15. Toxicity risk assessment of WS phytoconstituents versus FDA-approved standard reference drugs (Losartan, Procainamide, Cinacalcet, Arbidol, Hydroxychloroquine, Oberadilol, Poziotinib).\nS. No. Ligands Mutagenic Tumorigenic Reproductive effective Irritant\n1. Withaferin A None None Mild None\n2. Withanolide A None Mild Mild Mild\n3. Withanolide B None Mild Mild Mild\n4. Withanolide D None None Mild None\n5. Withanolide E None None Mild None\n6. Withanone None Mild Mild Mild\n7. Viscosalactone B None None None None\n8. Anaferine None None None None\n9. Withasomnine None None None None\n10. Losartan None None None None\n11. Procainamide None None None High\n12. Cinacalcet None High None None\n13. Arbidol None None None None\n14. Hydroxychloroquine High None None None\n15. Oberadilol None High None None\n16. 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.\nTable 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.\nProperties   1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16\n% 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\n(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\n(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\nLV 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\nMW 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\nRB 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\nTPSA 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\nclog 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\npc1 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\npc2 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\npc3 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\npc4 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\npc5 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\npc6 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\npc7 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\npc8 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  \nTable 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.\nProperties   1 2 3 4 5 6\nLL 1   –0.669 0.631 0.858 –0.51 –0.066\nclog Pc 2 –0.669   –0.754 –0.912 –0.173 –0.372\nclogS 3 0.631 –0.754   0.896 0.311 –0.316\npc1 4 0.858 –0.912 0.896   –1.95E–09 1.70E–09\npc2 5 –0.51 –0.173 0.311 –1.95E–09   8.57E–10\npc3 6 –0.066 –0.372 –0.316 1.70E–09 8.57E–10  \nTable 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.\nProperties   1 2 3 4 5 6 7 8 9 10\nEI 1   0.0219 0.658 0.923 0.689 0.901 0.37 0.114 –0.0254 0.193\nGPCR 2 0.0219   0.317 –0.0436 0.573 0.354 –0.894 0.229 –0.148 0.0199\nICM 3 0.658 0.317   0.543 0.762 0.849 –0.13 –0.501 –0.101 –0.0238\nNRL 4 0.923 –0.0436 0.543   0.599 0.836 0.456 0.244 –0.106 –0.151\nPI 5 0.689 0.573 0.762 0.599   0.905 –0.318 0.0426 0.276 –0.0383\npc1 6 0.901 0.354 0.849 0.836 0.905   1.08E–09 8.12E–09 –3.79E–09 1.67E–08\npc2 7 0.37 –0.894 –0.13 0.456 –0.318 1.08E–09   7.21E–09 1.03E–09 –4.17E–09\npc3 8 0.114 0.229 –0.501 0.244 0.0426 8.12E–09 7.21E–09   4.11E–09 3.79E–10\npc4 9 –0.0254 –0.148 –0.101 –0.106 0.276 –3.79E–09 1.03E–09 4.11E–09   9.73E–09\npc5 10 0.193 0.0199 –0.0238 –0.151 –0.0383 1.67E–08 –4.17E–09 3.79E–10 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