Quantitative Structure-Activity Relationships based on molecular descriptors calculated with correlation weights within the hypermolecule, considered to mimic the investigated correlational space, was performed on a set of 40 flavonoids (PubChem database). The best models describing log P and LD50 of this set of flavonoids were validated by the leave-one-out procedure, in the external test set and in a new version of prediction by using clusters of similar molecules. The best prediction was provided by the similarity cluster procedure.

01 Apr 2013·European Journal of Medicinal ChemistryQ1 · MEDICINE

Molecular insight into the inhibition mechanism of cyrtominetin to α-hemolysin by molecular dynamics simulation

Q1 · MEDICINE

Article

Author: Chongjian Lu ; Xiaohan Gao ; Yu Zhang ; Jing Dong ; Xuming Deng ; Xin Wang ; Jianfeng Wang ; Xiaodi Niu ; Xiaohan Dai ; Jiazhang Qiu ; Hongen Li

The protein α-hemolysin (α-HL) is a self-assembling exotoxin that binds to the membrane of a susceptible host cell. In this paper, experimental studies show that cyrtominetin (CTM) can inhibit the hemolytic activity of α-HL. To understand how CTM can affect hemolytic activity, molecular dynamics simulations were carried out for α-HL-CTM complex and these results were compared with the crystal structure of monomeric α-HL. With this approach, the analysis revealed that the inhibition of CTM involves CTM directly binding to α-HL. Due to the binding of CTM, the conformation of the critical "Loop" region was restrained. This mechanism was confirmed by the experimental data. These findings indicate that CTM hinders the lysis activity of α-HL through a novel mechanism.

01 Sep 2010·Bioorganic & Medicinal Chemistry LettersQ4 · MEDICINE

Synthesis and biological activity of flavanone derivatives

Q4 · MEDICINE

Article

Author: Jing Rong Cui ; Qing Shan Li ; Lian Hua Fang ; Guan Hua Du ; Xiu E Feng ; Lei Shi

A series of new flavanone derivatives of farrerol was synthesized by a convenient method. The in vitro anti-tumor activity of these compounds was evaluated against human Bel-7402, HL-60, BGC-823 and KB cell lines, the protein tyrosine kinase (PTK) inhibitor activity was also tested. Their cytoprotective activity was tested using hydrogen peroxide (H2O2)-induced injury in human umbilical vein endothelial cells. Their in vitro anti-atherosclerosis activity was tested on vascular smooth muscle cells by the MTT method using tetrandrine as a positive contrast drug. The structures of all compounds synthesized were confirmed by 1H, 13C NMR and ESI-MS. Most of the compounds exhibited good pharmacological activity and the preliminary structure-activity relationships were described.

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Indication	Highest Phase	Country/Location	Organization	Date
Respiratory Diseases	Phase 3	-	Sanofi	-
Respiratory Diseases	Phase 3	Italy	-	-
Respiratory Diseases	Phase 3	-	Indena SpA	-
Respiratory Diseases	Phase 3	-	Sigma-Tau BV	-

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