Bouamrane, Soukaina; Khaldan, Ayoub; Maghat, Hamid; Ajana, Mohammed Aziz; Bouachrine, Mohammed; Lakhlifi, Tahar published the artcile< In-silico design of new triazole analogs using QSAR and molecular docking models>, Name: 4-Bromobenzylamine, the main research area is triazole preparation docking antifungal QSAR.
The 3D-QSAR using CoMFA and CoMSIA were carried out on series of novel triazole analogs I [R = NEt, N(CH2)3, NCH2C6H4, etc.] as antifungal agents specially to treat candida albicans. The CoMFA and CoMSIA models using twelve mols. in the training set gives a Q2 of 0.53 and 0.34 resp., and high values of R2(0.99 and 0.96 resp.). CoMFA and CoMSIA models produced the contour maps to figure out the structural requirements that influence the activity and consequently propose new mols. with high predicted activities. Mol. docking was performed to affirm the stability of the predicted compounds in the receptor with PDB code: 4uym.
Rhazes: Green and Applied Chemistry published new progress about Fungicides. 3959-07-7 belongs to class bromides-buliding-blocks, and the molecular formula is C7H8BrN, Name: 4-Bromobenzylamine.
Referemce:
Bromide – Wikipedia,
bromide – Wiktionary