Table 7 The molecular Docking interaction data for the ruthenium complexes.
From: Structural and biomedical investigations of novel ruthenium schiff base complexes
Compound | RMSD value* (Å) | S (kcal/mol) | Ligand-receptor | Interaction type | Interaction distance (Å) | E (kcal/mol) | |
|---|---|---|---|---|---|---|---|
RuL1 | 1BNA | 1.71 | −3.33 | N11-OP1 (DG 10 A) N38-OP1 (DT 19B) | Ionic Ionic | 3.60 3.93 | −1.5 −0.7 |
4BJP | 0.99 | −3.86 | O25-OE1 (GLU 340 A) CL28-O (GLU 340 A) O54-NZ (LYS 499 A) O25-OE1 (GLU 340 A) | H-donor H-donor H-acceptor Ionic | 2.86 3.01 3.19 2.86 | −8.7 −0.4 −2.5 −5.5 | |
RuL2 | 1BNA | 2.64 | −4.30 | O35-OP1 (DC 21B) O31-OP1 (DC 21B) O35-OP1 (DC 21B) | H-donor Ionic Ionic | 2.72 3.03 2.72 | −22.5 −4.3 −6.7 |
4BJP | 2.06 | −3.85 | O31-OE2 (GLU 340 A) O35-OE1 (GLU 340 A) O35-OE2 (GLU 340 A) N7-OE2 (GLU 340 A) O31-OE2 (GLU 340 A) O35-OE1 (GLU 340 A) O35-OE2 (GLU 340 A) | H-donor H-donor H-donor Ionic Ionic Ionic Ionic | 2.71 3.21 2.91 3.10 2.71 3.21 2.91 | −25.2 −8.7 −1.7 −3.8 −6.7 −3.2 −5.1 | |
RuL3 | 1BNA | 1.67 | −5.18 | O8-OP1 (DG 10 A) N2-OP1 (DG 10 A) O8-OP1 (DG 10 A) 6-ring-C5’ (DG 10 A) | H-donor Ionic Ionic π-H | 2.67 3.50 2.67 3.48 | −19.8 −1.9 −7.1 −0.6 |
4BJP | 1.05 | −3.84 | O5-OE1 (GLU 292 A) O8-OE1 (GLU 292 A) O5-OE1 (GLU 292 A) O8-OE1 (GLU 292 A) O8-OE2 (GLU 292 A) | H-donor H-donor Ionic Ionic Ionic | 2.92 2.91 2.92 2.91 3.81 | −17.2 −21.1 −5.1 −5.1 −0.9 | |
