Simulating relaxation channels of CO2 in clathrate canocages

The energy levels of CO2 in the small (s) and large (l) nano-cages of cubic sI clathrates are calculated in the Born-Oppenheimer approximation using pairwise atom-atom interaction potentials. In the s cage, the centre of mass of CO2 oscillates with small amplitudes, asymmetrically about the cage center with harmonic frequencies around 100 cm-1. In the l cage, oscillations are anharmonic with large amplitude motions in a plane parallel to the hexagonal faces of the cage and the corresponding frequencies are calculated to be 55 cm-1 and 30 cm-1. Librational harmonic frequencies are calculated at 101.7 cm-1 and 56.0 cm-1 in the 5 cage and at 27.9 cm-1 and 46.4 cm-1 in the l cage. Results show that the coupling between the CO2 molecule and the nano-cage is quite different for the low frequency translational, rotational or librational modes and the high frequency vibrational modes, which consequently leads to different relaxation channels

New compounds based on 1H-pyrrolo[2,3-b] pyridine as potent TNIK inhibitors against colorectal cancer cells. Molecular modeling studies

Cancer is a disease caused by the incorrect transformation of cells that proliferate abnormally, and it is one of the leading causes of mortality worldwide. As a result, new compounds with potential anticancer activity must be designed. In this article, three – dimensional Quantitative Structure-Activity Relationship is used to study thirty-one compounds of 1H-pyrrolo[2,3-b]pyridine derivatives as potent TNIK inhibitors against colorectal cancer cells. Their pIC50 varied from 7.37 to 9.92. The two contours, Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices (CoMSIA) are critical in determining the nature of the groups that enhance or reduce activity. The models CoMFA and CoMSIA indicate strong reliability with (Q2 = 0.65; R2 = 0.86; rtest2 = 0.97) and (Q2= 0.74; R2 = 0. 96; rtest2 = 0. 95), respectively. Based on the good findings produced by the contour maps generated by the approach model, we have suggested five drugs with strong activity against colorectal cancer cells. In addition, the ADMET characteristics of these newly designed compounds were examined in silico. These compounds were further evaluated by molecular docking, showing that two molecules, Y4 and Y5, exhibit favorable interactions with the targeted receptor and a high total score. Our vision is to develop new medicines with strong TNIK inhibitory activities that target Traf2 and Nck-interacting kinase TNIK as a therapeutic target