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- W2028527124 abstract "The three-dimensional molecular electrostatic potential mapping for three forms of prostaglandins, viz. PGF2α, PGF1β and PGA1 has been presented using CNDO/II method. The molecule was broken into three overlapping fragments for the sake of calculations and each fragment was treated as an independent molecule. It was observed that even the similar fragments, such as the carboxyl chains of PGF1β and PGA1 and hydroxyl chains of PGF2α and PGA1, had quantitative differences in their charge and energy distribution. The total electronic and HOMO energies of the inactive forms (PGA1 and PGF1β) were found to be always lower than that in the active form (PGF2α) for these fragments. The shape of the isopotential contours was characterized by the presence of low energy regions around the oxygens and the high energy regions around the carbon atoms, but had quantitative differences. The minimum value of the electrostatic potential Emin followed the order PGF2α < PGF1β < PGA1 which was the reverse of their abortificient activity. Substantial differences were noted in the case of the charge, energy, and electrostatic potential distribution of the ring fragments. They may be relevant for explaining the mechanism of action of these drugs." @default.
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- W2028527124 date "1981-11-01" @default.
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- W2028527124 title "Biophysical studies on molecular mechanism of abortificient action of prostaglandins I. The study of molecular electrostatic potential distribution of PGF2α, PGF1β and PGA1" @default.
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- W2028527124 doi "https://doi.org/10.1016/0022-5193(81)90053-9" @default.
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