The dual strategies of computer-aided VS and fragment replacement were first used to obtain candidate small mols. with stronger binding activity than the hand-foot-mouth COV16 viral drug mol. GPP3.The binding patterns of GPP3 and several candidate mols. obtained by VS were analyzed, and a new and interesting binding pattern was found - binding at the entrance of the pocket instead of inside the pocket.The Top3 candidate mols. were verified by MD simulations.Through mol. docking, a comprehensive comparative anal. was conducted between all candidate mols. obtained in this study and anti-hand-foot-mouth virus drugs used in clinic.

Pharmacokinetic study of (³H/¹⁴C)-lobuprofen in the rat

Author: Rivera, P. ; Santamaria, J. ; Martin, J. L. ; Rebollo, D. V.

The pharmacokinetics of lobuprofen (I) following a single administration of i.v. or oral dose of 13 mg/kg of dual labeled (³H/¹⁴C)-lobuprofen in rats were studied.Lobuprofen, like other ester-type analgesics, is hydrolyzed in vivo yielding the acid (ibuprofen) and alc. (II) metabolites.The time level course of both hydrolysis products was simultaneously studied.Plasma level data were fitted to a 2-compartment open model, and the main pharmacokinetic parameters were calculatedUrinary and fecal excretion were monitored over a period of 168 h.[³H]ibuprofen was mainly excreted in the urine, feces being the the main excretion route for II.

Revista de Farmacologia Clinica y Experimental

Pharmacokinetics of ibuprofen following oral administration of single-dose lobuprofen in healthy volunteers

Author: Montes-Jovellar, B. ; Fos, D. ; Honorato Perez, J. ; Martin Martin, F. ; Suarez, J. ; Alamo, C.

The pharmacokinetics of ibuprofen was studied in healthy humans given single doses of 2, 4, or 8 mg/kg of the parent ester drug lobuprofen (I).Blood plasma levels of ibuprofen were determined by HPLC.At the 2 higher doses the pharmacokinetic parameters indicated a second compartment in some subjects, which would explain the lack of AUC linearity and increased mean residence time and elimination half-life.I had no adverse side-effects on clin. status and blood or urine indexes.

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Indication	Highest Phase	Country/Location	Organization	Date
Pain	Phase 2	Spain	Juste SA Quimico Farmaceutica	-

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