Synthesized a New Organic Compound’s Cytotoxic Activity Quantum Mechanics Calculations and Docking Studies

There are many drugs currently on the market which are organic compounds and natural products. Various coordination compounds have been extensively studied in the chemotherapy treatment of cancer. For finding an effective anticancer drug, a new organic compound synthesized and characterized. The cytotoxic effect of the synthesized compound against MDA-MB-231 and DLD-1 cell lines using in vitro 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide assays measured in terms of their IC50 values. According to obtained results, new compound have anticancer activity toward both breast and colon cancer cell lines with low IC50 values and it will be more developed for in vivo studies in the near future. The theoretical calculations of this active molecule also were performed in this study. This molecule has examined using the Spartan 10 package program with the DFT method (B3LYP). By determining the most appropriate conformer of the molecule, data about stable structure was obtained. Furthermore, molecular docking studies were performed to elucidate the attachment patterns and properties of ligand. For the molecular docking study, the Glide module method of the Schrodinger Suite was utilized. From the best docking exposures, it was determined which amino acid residues of this ligand interacted with active residues

Pharmacophore Modelling and 4D-QSAR Study Of Ruthenium(II) Arene Complexes As Anticancer Agents

OBJECTIVE: The EC-GA method was employed in this study as a 4D-QSAR method, for the identification of the pharmacophore (Pha) of ruthenium(II) arene complex derivatives and quantitative prediction of activity. METHODS: The arrangement of the computed geometric and electronic parameters for atoms and bonds of each compound occurring in a matrix is known as the electron-conformational matrix of congruity (ECMC). It contains the data from HF/3-21G level calculations. Compounds were represented by a group of conformers for each compound rather than a single conformation, known as fourth dimension to generate the model. ECMCs were compared within a certain range of tolerance values by using the EMRE program and the responsible pharmacophore group for ruthenium(II) arene complex derivatives was found. For selecting the sub-parameter which had the most effect on activity in the series and the calculation of theoretical activity values, the non-linear least square method and genetic algorithm which are included in the EMRE program were used. In addition, compounds were classified as the training and test set and the accuracy of the models was tested by cross-validation statistically. RESULTS: The model for training and test sets attained by the optimum 10 parameters gave highly satisfactory results with R2 training= 0.817, q 2=0.718 and SEtraining=0.066, q2 ext1 = 0.867, q2 ext2 = 0.849, q2 ext3 =0.895, ccctr = 0.895, ccctest = 0.930 and cccall = 0.905. CONCLUSION: Since there is no 4D-QSAR research on metal based organic complexes in the literature, this study is original and gives a powerful tool to the design of novel and selective ruthenium(II) arene complexes