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Method of traditional Chinese medicine formula design based on 3D-database pharmacophore search and patent retrieval / 中国中药杂志
China Journal of Chinese Materia Medica ; (24): 4411-4417, 2014.
Article in Chinese | WPRIM | ID: wpr-341844
ABSTRACT
By using the pharmacophore model of mineralocorticoid receptor antagonists as a starting point, the experiment stud- ies the method of traditional Chinese medicine formula design for anti-hypertensive. Pharmacophore models were generated by 3D-QSAR pharmacophore (Hypogen) program of the DS3.5, based on the training set composed of 33 mineralocorticoid receptor antagonists. The best pharmacophore model consisted of two Hydrogen-bond acceptors, three Hydrophobic and four excluded volumes. Its correlation coefficient of training set and test set, N, and CAI value were 0.9534, 0.6748, 2.878, and 1.119. According to the database screening, 1700 active compounds from 86 source plant were obtained. Because of lacking of available anti-hypertensive medi cation strategy in traditional theory, this article takes advantage of patent retrieval in world traditional medicine patent database, in order to design drug formula. Finally, two formulae was obtained for antihypertensive.
Subject(s)
Full text: Available Index: WPRIM (Western Pacific) Main subject: Pharmacology / Drugs, Chinese Herbal / Models, Molecular / Chemistry / Databases, Factual / Mineralocorticoid Receptor Antagonists / Medicine, Chinese Traditional / Methods / Antihypertensive Agents Type of study: Diagnostic study Language: Chinese Journal: China Journal of Chinese Materia Medica Year: 2014 Type: Article

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Full text: Available Index: WPRIM (Western Pacific) Main subject: Pharmacology / Drugs, Chinese Herbal / Models, Molecular / Chemistry / Databases, Factual / Mineralocorticoid Receptor Antagonists / Medicine, Chinese Traditional / Methods / Antihypertensive Agents Type of study: Diagnostic study Language: Chinese Journal: China Journal of Chinese Materia Medica Year: 2014 Type: Article