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Synthesis, antifungal activity and CoMFA analysis of novel 1,2,4-triazolo[1,5-a]pyrimidine derivatives.
A 3D-QSAR analysis using the method of comparative molecular field analysis (CoMFA) was performed and a statistically reliable model with good predictive power was achieved on the basis of the common substructure-based alignment. Expand
Computational discovery of picomolar Q(o) site inhibitors of cytochrome bc1 complex.
This work demonstrates that the novel PFVS approach is a high-throughput drug discovery method, independent of biophysical screening techniques, for picomolar inhibitors of a membrane protein. Expand
Subnanomolar inhibitor of cytochrome bc1 complex designed by optimizing interaction with conformationally flexible residues.
Eight new compounds were designed and synthesized, among which compound 5c, with a K(i) value of 570 pM, was identified as the most promising drug or fungicide candidate, significantly more potent than the commercially available bc(1) inhibitors, including azoxystrobin (AZ), kresoxim-methyl (KM), and pyraclostrobin (PY). Expand
Syntheses of coumarin-tacrine hybrids as dual-site acetylcholinesterase inhibitors and their activity against butylcholinesterase, Aβ aggregation, and β-secretase.
It is concluded that tacrine-coumarin hybrid is an interesting multifunctional lead for the AD drug discovery. Expand
Preparation and characterization of inclusion complex of iprodione and beta-cyclodextrin to improve fungicidal activity.
The present study provided useful information for a more rational application of iprodione, diminishing the use of organic solvents and increasing its efficacy, and the possible structure of the beta-CD/iprodione complex was proposed according to the results of the molecular dynamic simulation. Expand
Computational simulations of structural role of the active-site W374C mutation of acetyl-coenzyme-A carboxylase: Multi-drug resistance mechanism
The structural role and mechanistic insights obtained from computational simulations will provide a new starting point for the rational design of novel inhibitors to overcome drug resistance associated with W374C mutation. Expand
[Design of acetylcholinesterase inhibitor for Alzheimer's disease therapy: from multi-binding site inhibitors to multi-target directed ligands].
The structures and binding modes of commercial AChE inhibitors were briefly discussed, together with the development of A cholinesterase inhibitor design for AD therapy: from multi-binding site inhibitors to multi-target directed ligands. Expand
Design, synthesis, and bioevaluation of benzamides: novel acetylcholinesterase inhibitors with multi-functions on butylcholinesterase, Aβ aggregation, and β-secretase.
It is concluded that compound 2e, characterized by a central benzamide moiety linked to an isoquinoline at one side and acetophenone at the other, is a very promising multi-function lead for the treatment of AD. Expand
Design, synthesis, and 3D-QSAR analysis of novel 1,3,4-oxadiazol-2(3H)-ones as protoporphyrinogen oxidase inhibitors.
Some benzothiazole analogues of oxadiargyl, an important PPO-inhibiting commercial herbicide, were designed and synthesized by ring-closing of the substituents at the C-4 and C-5 positions and indicated that the series 8, 9, and 10 have good PPO inhibition activity with k(i) values ranging from 0.25 to 18.63 microM. Expand
Design, synthesis and evaluation of highly selective pyridone-based class II MET inhibitors.
The high incidence of MET oncogene activation in human malignancies has prompted researchers to develop MET inhibitors. As part of our efforts to developing effective and safe therapeutic agentsExpand