The main objective of this present study was to analyze the anti-inflammatory activity of the compound 1- 3- [3-(substituted phenyl) prop-2-enoyl) phenyl thiourea against inflammation receptors Secretory Phospholipase A2 (sPLA2-X), Cyclooxygenase-2 (COX-2), Interleukin-1 Receptor-associated Kinase 4 (IRAK4), Tumor Necrosis Factor (TNF-alpha) and Inducible Nitric Oxide Synthase 4 using various in-silico techniques. The 3D structures of the receptors were retrieved from Protein Data Bank in PDB format. The ligand molecule was sketched in Chemdraw Ultra v 10.0. The proteins and the ligand molecule were then individually prepared for docking using AutoDock Tools. Docking was performed using AutoDock Vina. Swiss-ADME and Pre-ADMET web servers were used for ADME, drug-likeness, and toxicity analysis. The receptor showing the best binding affinity with our ligand molecule was further analyzed via Molecular Dynamics (MD) Simulations using iMODS web server. The docking results revealed that our ligand molecule showed the best binding affinity with receptor sPLA2-X. The ADME analysis results of our ligand molecule were also good. MD Simulations study showed good results with our ligand- sPLA2-X receptor docked complex. This study revealed that our ligand molecule is a significant inhibitor sPLA2-X and can be further used as a potential therapy against inflammatory disorders.

Objective: This study was aimed to analyze the inhibitory effect of the flavonoid class of phytochemicals present in ginger (Zingiber Officinale), garlic (Allium sativum), and curry leaf (Murrayakoenigii) against some receptors of type-2 diabetes such as human aldose reductase receptor, mitogen synthase kinase receptor, as well as dipeptidyl peptidase receptor by implementing several in silico analysis techniques. Methods: The 3D structures of the flavonoid class of phytochemicals of all the three plants were retrieved from the PubChem database in 3D SDF format and were converted to PDB format using PyMol software. These phytochemicals were subjected to in silico tools such as SwissADME,  Pre-ADMET, and iMODS web server. The PDB-IDs of the targeted receptors human aldose reductase, dipeptidyl peptidase-IV, and mitogen synthase kinase were retrieved from Protein Data Bank in PDB format. All these receptors were then prepared for docking procedure using Autodock Tools. Now, both the prepared proteins and ligands were subjected to docking analysis using Pyrex (AutodockVina). Results: Naringenin and kaempferol showed excellent docking results with the aldose reductase receptor. On the other hand, rutin showed the best docking score with dipeptidyl peptidase receptor-IV, whereas, epigallocatechin showed the best docking results with mitogen synthase kinase receptor. The ADME analysis showed that resveratrol had the best gastrointestinal absorption as well as high blood-brain barrier permeability. Conclusion: Overall, the molecular docking results when analyzed showed a good binding affinity with the targeted receptors of diabetes. The ADME analysis and molecular docking results of the phytochemicals concluded that these compounds can be used as a potential cure for treating diabetes.

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A biocatalyst is an enzyme that speeds up or slows down the rate at which a chemical reaction occurs and speeds up certain processes by 108 times. It is used as an anticancer agent because it targets drug activation inside the tumor microenvironment while limiting damage to healthy cells. Biocatalysts have been used for the synthesis of different heterocyclic compounds and is also used in the nano drug delivery systems. The use of nano-biocatalysts for tumor-targeted delivery not only aids in tumor invasion, angiogenesis, and mutagenesis, but also provides information on the expression and activity of many markers related to the microenvironment. Iosmapinol, moclobemide, cinepazide, lysine dioxygenase, epothilone, 1-homophenylalanine, and many more are only some of the anticancer medicines that have been synthesised using biocatalysts. In this review, we have highlighted the application of biocatalysts in cancer therapies as well as the use of biocatalysts in the synthesis of drugs and drug-delivery systems in the tumor microenvironment.

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