The developed hybrid CoMFA (q2= 0.628, r2= 0.905) and CoMSIA (q2= 0.580, r2= 0.895) models showed admissible statistical results. To design more potent and selective PLK1 inhibitors, we performed a receptor-based hybrid 3D-QSAR study of two datasets, possessing similar common scaffolds. PLK1 inhibitors developed in recent years have been researched and studied through clinical trials however, most of them have failed because of their toxicity and poor therapeutic response. Hence, PLK1 is recognized as a critical therapeutic target in the treatment of various proliferative diseases. Due to its fundamental role in cell cycle regulation, PLK1 has been linked to various types of cancer onset and progression, such as lung, colon, prostate, ovary, breast cancer, melanoma, and AML. Moreover, it is also involved in DNA damage response, autophagy, cytokine signaling, and apoptosis.

PLK1 is a key mitotic regulator responsible for cell cycle processes, such as mitosis initiation, bipolar mitotic spindle formation, centrosome maturation, the metaphase to anaphase transition, and mitotic exit, whose overexpression is often associated with oncogenesis. Polo-like kinase 1 (PLK1) is one of the most studied members of the polo-like kinase subfamily of serine/threonine protein kinases. Thus, we concluded that resveratrol has protective effects against Staphylococcus aureus infections and suppressed the quorum sensing ability of bacteria by targeting its infectious proteins.Ĭancer continues to be one of the world’s most severe public health issues. Results inferred showed an acceptable pharmacokinetic property for resveratrol as compared to penicillin. Penicillin showed binding affinity of -6.7 while resveratrol has -8.9 during docking. A comparison of all drug-like characteristics showed that resveratrol is much better in many aspects over penicillin. To check further effectiveness of resveratrol it was compared with commercially available antibiotic drug penicillin. By considering all these parameters resveratrol was seen obeying all drug-like properties with docking score -8.9 against accessory gene regulator protein C. The best ligand was selected based on docking score, ADMET properties and Lipinski rule. Ten bioactive compounds from this plant i.e., 2-Methoxy-6acetyl-7-methyljuglone, emodin, emodin 8-o-b glucoside, polydatin, resveratrol, physcion, citreorosein, quercetin, hyperoside and coumarin were taken as ligands and docked with accessory gene regulator protein A, B, C and signal transduction protein TRAP. The current study focuses on an alternative approach by using juglone derivatives from Reynoutria japonica as quorum quenchers.

There is a need for new molecules to treat infection caused by dangerous pathogens like MRSA. The genes form biofilm formation is regulated by a signaling mechanism called quorum sensing system. Over the last decade Methicillin Resistant Staphylococcus aureus (MRSA) has emerged a dominant cause of biofilm formation, a major contributor for antimicrobial resistance.

Using chemdraw ultra 12