Journal ArticleDOI
Bioanalytical chiral chromatographic technique and docking studies for enantioselective separation of meclizine hydrochloride: Application to pharmacokinetic study in rabbits.
Prachi Raikar,Bannimath Gurupadayya,Subhankar P. Mandal,Rishitha Narhari,Sripuram Subramanyam,Gunnam Srinivasu,Surulivel Rajan,Matcha Saikumar,Sairam Koganti +8 more
TLDR
Application of the method to determine pharmacokinetic parameters of meclizine hydrochloride enantiomers was performed using Phoenix WinNonlin 8.1 software, and the results demonstrated stereoselective disposition of meClizine HydrochlorideEnantiomers in rabbits.About:
This article is published in Chirality.The article was published on 2020-08-01. It has received 3 citations till now. The article focuses on the topics: Meclizine Hydrochloride.read more
Citations
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Journal ArticleDOI
Immobilization of Chondroitin Sulfate A onto Monolithic Epoxy Silica Column as a New Chiral Stationary Phase for High-Performance Liquid Chromatographic Enantioseparation
TL;DR: Chondroitin sulfate A was covalently immobilized onto a monolithic silica epoxy column involving a Schiff base formation in the presence of ethylenediamine as a spacer and evaluated in terms of its selectivity in enantioseparation.
Journal ArticleDOI
Chiral separation and molecular simulation study of six antihistamine agents on a coated cellulose tri-(3,5-dimethylphenycarbamate) column (Chiralcel OD-RH) and its recognition mechanisms.
TL;DR: In this paper, the enantiomeric separation of six antihistamine agents was first systematically investigated on a cellulose-based chiral stationary phase (CSP), that is, cellulose tris-(3,5-dimethyl phenyl carbamate) (Chiralcel OD-RH), under the reversed phase mode.
References
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Journal ArticleDOI
Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94
TL;DR: The first published version of the Merck molecular force field (MMFF) is MMFF94 as mentioned in this paper, which is based on the OPLS force field and has been applied to condensed-phase processes.
Journal ArticleDOI
Iterative partial equalization of orbital electronegativity – a rapid access to atomic charges
Johann Gasteiger,Mario Marsili +1 more
TL;DR: In this article, a method for the rapid calculation of atomic charges in σ-bonded and nonconjugated π-systems is presented, where only the connectivities of the atoms are considered.
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Validation of the general purpose Tripos 5.2 force field
TL;DR: In this paper, a molecular mechanics force field implemented in the Sybyl program is described along with a statistical evaluation of its efficiency on a variety of compounds by analysis of internal coordinates and thermodynamic barriers.
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Surflex: fully automatic flexible molecular docking using a molecular similarity-based search engine.
TL;DR: Results are presented evaluating reliability and accuracy of dockings compared with crystallographic experimental results on 81 protein/ligand pairs of substantial structural diversity, and assessing Surflex's utility as a screening tool on two protein targets using data sets on which competing methods were run.
Journal ArticleDOI
Automated docking with grid-based energy evaluation
TL;DR: In this paper, the authors present a method that combines a rapid geometric docking algorithm with the evaluation of molecular mechanics interaction energies to generate feasible binding orientations of a small molecule within a site of known structure.
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