In silico screening and molecular docking study of compounds from Pedalium murex L. with Vasopressin2 receptor target for Autosomal Dominant Polycystic Kidney Disease

Abstract Background Autosomal dominant polycystic kidney disease (ADPKD) is frequently inherited disease. The medicinal plant Pedalium murex (P. murex) Linn, that has anti-inflammatory, antiurolithiatic, and diuretic properties, has a greater tendency to cure urinary defects. P. Murex compounds have been studied in order to find an effective treatment against the Vasopressin 2 receptor (V2R), which is a target for ADPKD. The compound structures were designed using ChemSketch software, which was then optimised for the exploration of pharmacokinetic properties. Finally, AutoDock VINA programme was used to execute molecular docking, and the findings were analysed and visualised in Discovery studio visualizer. Results Virtual screening using PyRx software finds seven compounds from P. murex with binding affinities ranging from − 8.6 to − 5.8 kcal/mol, which will be used for further pharmacological characteristics study. Luteolin has a higher druglikeness and an overall drug score of 0.84, indicating as a most suitable compound. Furthermore, luteolin docking and bonding study reveals improved receptor (V2R) H-bonding with Phe105(2.26 and 2.96), Gln119(2.78), and any Lys116(2.16). Conclusions Based on affinity score, screening of various compounds from P. murex against the V2R target for the ADPKD showed that the phytocompound luteolin has superior pharmacological characteristics and bonding. Luteolin from P. murex can be used as a possible therapeutic candidate after rigorous in silico investigation. Graphic abstract