Related Products of 51481-61-9, Children learn through play, and they learn more than adults might expect. Science experiments are a great way to spark their curiosity, 51481-61-9, Name is Cimetidine, SMILES is CC1=C(CSCC/N=C(NC)/NC#N)NC=N1, belongs to indole-building-block compound. In a article, author is Giang Le Tra Nguyen, introduce new discover of the category.
Nicotinic acetylcholine receptor alpha 3 beta 4 is considered as a potential target for anti-smoking drug discovery. In this study, in-silico approaches, including molecular docking and molecular dynamics simulation were applied to investigate binding affinities of 300 alkaloids into the alpha 3 beta 4(Pdb id: 6PV8). The docking results showed that most of the alkaloids fitted well into the binding pocket of alpha 3 beta 4. The top hit compounds were A122 (indole alkaloid) and A128 (tropane alkaloid) with their binding affinities of less than -8.0 kcal.mol(-1) and the interactions with key residue, Trp149. Structures and binding affinities relationships between the indole and tropane compounds with the alpha 3 beta 4 emphasized the important roles of indole backbone and the benzyl substituent at C3 of tropane scaffold in forming the hydrophobic interactions making good binding affinities. Molecular dynamics simulations revealed the potential of A128 to binding stably with the alpha 3 beta 4 during 20 ns. Binding free energy of the complex A128 – alpha 3 beta 4 was calculated based on Molecular Mechanics – Poisson Boltzmann Surface Area (MM-PBSA) method, which also emphasized the importance of electrostatic contacts over van der Waals interactions for proper binding. Hence, A128 can be additionally explored by in-vitro and in-vivo experiments for further confirmation of its smoking cessation treatment.
Related Products of 51481-61-9, Because enzymes can increase reaction rates by enormous factors and tend to be very specific, typically producing only a single product in quantitative yield, they are the focus of active research.you can also check out more blogs about 51481-61-9.
Reference:
Indole alkaloid derivatives as building blocks of natural products from Bacillus thuringiensis and Bacillus velezensis and their antibacterial and antifungal activity study,
,Preparation of Indole Containing Building Blocks for the Regiospecific Construction of Indole Appended Pyrazoles and Pyrroles