Table 2.

Binding free energy for phytochemical compounds from C. dichogamus and FDA approved drugs to HIV-RT 1REV.

Code	Name of complex	Energy component (kcal/mol)
		ΔGbind	ΔGbind Coulomb	ΔGbind Covalent	ΔGbind SolvGB	ΔGbind vdW
FDA approved drugs
DLV	Delaviridine	−50.85 ± 0.25	−19.24 ± 0.21	−0.11 ± 0.06	−52.49 ± 0.26	−32.09 ± 0.11
ABC	Abacavir	−29.01 ± 0.22	−3.38 ± 0.09	−0.22 ± 0.04	−43.09 ± 0.26	−20.58 ± 0.08
NVP	Nevirapine	−28.06 ± 0.17	−6.37 ± 0.11	−0.11 ± 0.09	−28.19 ± 0.19	−21.08 ± 0.09
AZT	Zidovudine	−27.39 ± 0.24	−3.58 ± 0.10	−0.59 ± 0.03	−40.57 ± 0.28	−23.04 ± 0.11
Phytochemical compounds
L12	Aleuritolic acid	−173.52 ± 1.28	−35.35 ± 0.64	−0.41 ± 0.06	−114.78 ± 1.17	−27.79 ± 0.15
L105	Furocrotinsulolide A	−40.53 ± 0.22	−6.38 ± 0.13	−0.41 ± 0.08	−30.58 ± 0.23	−31.14 ± 0.18
L135	Crotoxide A	−38.07 ± 0.16	−8.9 ± 0.09	−0.67 ± 0.04	−25.47 ± 0.16	−28.4 ± 0.10
L140	Crotohaumanoxide	−35.78 ± 0.19	−8.76 ± 0.09	−0.99 ± 0.07	−37.55 ± 0.21	−24.93 ± 0.13
L292	Crothalimene A	−32.73 ± 0.17	−5.22 ± 0.07	−0.11 ± 0.07	−31.65 ± 0.18	−24.99 ± 0.11
L216	Crotodichogamoin B	−31.98 ± 0.21	−7.75 ± 0.11	−1.58 ± 0.09	−29.76 ± 0.18	−24.18 ± 0.13
L104	Crotonolide E	−30.95 ± 0.21	−5.73 ± 0.13	−0.11 ± 0.06	−26.85 ± 0.19	−29.04 ± 0.15
L215	Crotodichogamoin A	−28.53 ± 0.16	−4.19 ± 0.06	−0.02 ± 0.07	−29.60 ± 0.17	−22.29 ± 0.09
L293	Crothalimene B	−26.07 ± 0.19	−2.96 ± 0.12	−0.44 ± 0.07	−26.11 ± 0.18	−20.46 ± 0.11
L136	Crotoxide B	−24.05 ± 0.23	−3.21 ± 0.09	−0.69 ± 0.14	−43.69 ± 0.24	−18.98 ± 0.15
L214	Depressin	−24.04 ± 0.17	−1.56 ± 0.07	−0.21 ± 0.06	−21.88 ± 0.14	−21.49 ± 0.14
L436	Cadalene	−22.83 ± 0.15	−1.99 ± 0.04	−0.24 ± 0.03	−15.23 ± 0.11	−19.12 ± 0.12
L440	4-patchoulen-3-one (cyperotundone)	−19.28 ± 0.23	−2.14 ± 0.09	−0.42 ± 0.07	−15.51 ± 0.19	−15.83 ± 0.12

Abbreviations: ABC, abacavir; AZT, zidovudine; DLV, delaviridine; FDA, Food and Drug Administration; NVP, nevirapine.