Diseases characterized by out-of-control cell growth are known as cancer. One of the most important mechanisms for handling it is the inhibition of the human topoisomerase II receptor. In same context while studying the treatment of cancer we found the significant effects of the derivatives of the sulfonamides, this promotes us to design novel derivatives by the means of in-silico resources wit...

We have prepared and studied a series of new brassinosteroid derivatives with a p-substituted phenyl group in the side chain. To obtain the best comparison between molecular docking and biological activities both types of brassinosteroids were synthesized; 6-ketones, 10 examples, and B-lactones, 8 examples. The phenyl group was introduced into the steroid skeleton by Horner-Wadsworth-Emmons. Th...

Sirtuin 1 (SIRT1) is a nicotinamide adenine dinucleotide-dependent deacetylase, and its dysregulation can lead to ageing, diabetes, and cancer. From 346 experimentally confirmed SIRT1 inhibitors, an inhibitor structure pattern was generated by inductive logic programming (ILP) with DMax Chemistry Assistant software. The pattern contained amide, amine, and hetero-aromatic five-membered rings, ea...

UNLABELLED Sliding Box Docking is a program that manages simulations of ligand docking at different defined positions of a three-dimensional DNA structure. The procedure is similar to inverse docking, which is a method that performs docking simulations of a single ligand in the active sites of different targets. Sliding Box Docking manages docking simulations of one ligand into a box that slide...

Tanshinone IIA is a pharmacologically active ingredient extracted from Danshen, a Chinese traditional medicine. Its molecular mechanisms are still unclear. The present study utilized computational approaches to uncover the potential targets of this compound. In this research, PharmMapper server was used as the inverse docking tool and the results were verified by Autodock vina in PyRx 0.8, and ...

Searching of new enantiomerically pure chiral derivatives of xanthones (CDXs) with potential pharmacological properties, particularly those with anti-inflammatory activity, has remained an area of interest of our group. Herein, we describe in silico studies and in vitro inhibitory assays of cyclooxygenases (COX-1 and COX-2) for different enantiomeric pairs of CDXs. The evaluation of the inhibit...

We have earlier reported the MOLSDOCK technique to perform rigid receptor/flexible ligand docking. The method uses the MOLS method, developed in our laboratory. In this paper we report iMOLSDOCK, the 'flexible receptor' extension we have carried out to the algorithm MOLSDOCK. iMOLSDOCK uses mutually orthogonal Latin squares (MOLS) to sample the conformation and the docking pose of the ligand an...

NNScore is a neural-network-based scoring function designed to aid the computational identification of small-molecule ligands. While the test cases included in the original NNScore article demonstrated the utility of the program, the application examples were limited. The purpose of the current work is to further confirm that neural-network scoring functions are effective, even when compared to...

A simple one-pot and efficient synthetic method for the synthesis of pyrimido[4,5-c]pyridazine by a multicomponent reaction. The compounds are study their inhibitory activities towards AKT1 pathways using in silico method. It was found that all have binding energy lower than -7.9 kcal/mol compound 3a is most active with -9.65 kcal/mol, which been performed autodock vina.

Kinases are phosphate catalysing enzymes that have traditionally proved difficult to target against ligands,and hence inefficacious in drug development. There two colluding reasons for this. First is the issue of specificity. The homogeneity exists between kinase ATP-binding pockets makes it a non-realisable developcompounds would inhibit only one out 538 protein kinases encoded by human genome...