Table 2. Binding energies of synthesized analogues docked against the HIV-I reverse transcriptase enzyme^a.

Compounds	Binding energy (kcal mol−1)	Amino acid residues with distance (Å)
5a	−9.5	H-Lys101 (2.10), C-Lys103 (5.20), C-Val106 (3.89, 4.68), C-Tyr188 (4.66), C-Tyr181 (5.27), C-Val179 (4.23), C-Leu100 (3.82)
5b	−9.8	H-Lys101 (2.18), C-Leu100 (3.57), C-Lys103 (5.29), C-Leu234 (4.58), C-Tyr181 (4.83), C-Tyr188 (4.83), C-Val106 (3.86, 4.90)
5c	−8.3	H-Lys101 (1.98), C-Leu234 (4.82), C-Tyr318 (5.47), C-Tyr188 (4.38), C-Tyr181 (5.40), C-Val106 (3.84, 4.54)
5d	−8.4	H-Lys101 (1.97), C-Leu234 (4.75), C-Tyr318 (5.45), C-Val106 (3.87, 4.56), C-Tyr188 (4.45), C-Tyr181 (5.38), C-Lys103 (5.22, 5.17), C-Lys101 (4.55), C-Val179 (4.61)
5e	−8.5	H-Lys101 (2.55), C-Tyr188 (3.75, 4.63), C-Val106 (4.22), C-Lys103 (5.13), C-Tyr318 (4.89), C-Trp229 (3.87, 3.63), C-Tyr318 (4.89)
5f	−8.9	H-Lys101 (2.13), O-Lys101 (3.21), C-Val106 (4.10), C-Lys103 (5.26), C-Tyr188 (4.34), C-Tyr181 (5.31), C-Trp229 (4.87, 4.89), C-Leu100 (4.87, 3.57, 3.81, 4.82)
5g	−8.7	H-Lys101 (2.05), C-Tyr188 (3.90), C-Tyr181 (4.91), C-Leu100 (4.28), C-Leu100 (3.74, 4.31), C-Lys101 (4.26), C-Val179 (4.28), C-leu234 (4.55), C-Val106 (3.89)
5h	−9.0	H-Lys101 (2.07), C-Tyr181 (4.87), C-Tyr188 (3.84), C-Leu100 (4.32), C-Leu100 (3.72, 4.24), C-Val106 (3.85, 4.81), C-Leu234 (4.59)
NVP	−9.2	H-Lys101 (2.18), C-Leu100 (3.57), C-Tyr188 (4.53), C-Leu234 (4.58), C-Phe227 (5.28), C-Lys103 (4.45), C-Tyr318 (4.40), C-Val106 (4.60)

^aNVP: nevirapine (standard drug).