Betahistine drugs are widely used in vestibular compensation process. For theunderstanding of drugs＇ structural feature, two betahistine drugs＇ （betahistine hydrochloride andbetahistine methanesulfonate） structure...Betahistine drugs are widely used in vestibular compensation process. For theunderstanding of drugs＇ structural feature, two betahistine drugs＇ （betahistine hydrochloride andbetahistine methanesulfonate） structure and vibrational spectra were calculated within densityfunctional theory （DFT） method and comparisons have been made with histamine. The drugs＇interactions with the receptors were revealed by using the molecular docking methods. The resultsshow that the discrepancies of pharmacodynamic property would be resulted from minor molecularstructure difference, and the vibrational spectra can be used for monitoring the drugs＇metabolization. Generally, betahistine drugs have better performance in the docking patterns withreceptors, like stronger interactions, forming more hydrogen bonds with receptors than histamine,and the betahistine methanesulfonate is found out to be the best for body recovery as it did inclinical presentation.展开更多
基金financially supported by the Natural Science Foundation of Fujian Province(2017Y0040)New Century Excellent Talent Project in University of Fujian Province,Educational Department of Fujian Province(JAT170151)+2 种基金Fujian Province University Key Laboratory of Green Energy and Environment Catalysis(FJ-GEEC201703)Research Fund for Industry-university Cooperation of Fujian Province(2014H6003)Beijing National Laboratory for Molecular Sciences(BNLMS20160101)
文摘Betahistine drugs are widely used in vestibular compensation process. For theunderstanding of drugs＇ structural feature, two betahistine drugs＇ （betahistine hydrochloride andbetahistine methanesulfonate） structure and vibrational spectra were calculated within densityfunctional theory （DFT） method and comparisons have been made with histamine. The drugs＇interactions with the receptors were revealed by using the molecular docking methods. The resultsshow that the discrepancies of pharmacodynamic property would be resulted from minor molecularstructure difference, and the vibrational spectra can be used for monitoring the drugs＇metabolization. Generally, betahistine drugs have better performance in the docking patterns withreceptors, like stronger interactions, forming more hydrogen bonds with receptors than histamine,and the betahistine methanesulfonate is found out to be the best for body recovery as it did inclinical presentation.
