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Table 1 Docking scores, binding affinity and binding energy along with Lipinski rule of five values of top hits and reference compounds (Deviation from the rules in some values may only because of their phytochemical nature as most of the phytochemicals are successful marketed drugs but do not follow the Lipinski Role of Five)

From: In silico identification of phytochemical inhibitors for multidrug-resistant tuberculosis based on novel pharmacophore generation and molecular dynamics simulation studies

Compound

ID

Docking

Scores

Binding

Affinities (kcal/mol)

Binding

Energies (kcal/mol)

Lipinski Role of Five

H-bond donor

H-bond acceptor

Log P

Molecular

Weight (g/mol)

NPC6836

−5.3173

−7.01

−49.04

7

12

−2.35

448.42

NPC227485

−4.5465

−5.92

−42.94

9

11

−0.69

424.36

NPC227980

−5.4021

−6.81

−47.63

6

12

−1.80

446.40

SANC00619

−4.8770

−6.79

−45.40

02

08

7.52

548.76

Zrl15

−4.518

−4.96

−28.40

2

2

−0.80

214.24