Advances in Pharmacological and Pharmaceutical Sciences / 2024 / Article / Tab 2 / Research Article
System Pharmacological Approach to Investigate and Validate Multitargeted and Therapeutic Effect of Furocoumarins of Apium graveolens L. for Treatment of Kidney Disease Table 2 In silico docking analysis of furocoumarins with CASP-3 and SOD.
Compounds name Detail of proteins CASP-3 SOD Grid box dimension Binding energy (kcal/mol) Conventional hydrogen bonding Grid box dimension Binding energy (kcal/mol) Conventional hydrogen bonding Angelicin Center_x = 33.637 −6.5 LYS C: 137 Center_x = 62.954 −6.8 THR E: 137 Bergapten Center_y = 43.345 −6.3 LYS C: 137, THR C: 140 and TYR D: 195 Center_y = 69.971 −5.5 LYS F: 3, THR F: 3 and ARG E: 115 Imperatorin Center_z = 33.827 −7.2 TYR D: 197 and ARG C: 164 Center_z = 33.827 −6.2 ASN E: 53 Pimpinellin Size_x = 58 −6.4 LYS A: 137, TYR B: 195 and ARG A: 164 Size_x = 60 −5.6 ARG E: 143 Psoralen Size_y = 58 −6.2 Not found Size_y = 60 −5.4 Not found Sphondin Size_z = 58 −6.5 TYR B: 197 and TYR D: 195 Size_z = 60 −5.7 SER E: 98