MDCKpred: a web-tool to calculate MDCK permeability coefficient of small molecule using membrane-interaction chemical features

Toxicology Mechanisms and Methods
Rikin D PatelHitesh A Solanki

Abstract

Structure-based models to understand the transport of small molecules through biological membrane can be developed by enumerating intermolecular interactions of the small molecule with a biological membrane, usually a dimyristoylphosphatidylcholine (DMPC) monolayer. This ADME (absorption, distribution, metabolism, and excretion) property based on Madin-Darby Canine Kidney (MDCK) cell line demonstrates intestinal drug absorption of small molecules and correlated to human intestinal absorption which acts as a determining factor to forecast small-molecule prioritization in drug-discovery projects. We present here the development of MDCKpred web-tool which calculates MDCK permeability coefficient of small molecule based on the regression model, developed using membrane-interaction chemical features. The web-tool allows users to calculate the MDCK permeability coefficient (nm/s) instantly by providing simple descriptor inputs. The chemical-interaction features are derived from different parts of the DMPC molecule viz. head, middle, and tail regions and accounts overall intermolecular contacts of the small molecule when passively diffused through the phospholipid-rich biological membrane. The MDCKpred model is both internally (R2 = ....Continue Reading

References

Jul 1, 1992·Antimicrobial Agents and Chemotherapy·G RanaldiY Sambuy
Sep 1, 1990·Pharmaceutical Research·A R HilgersP S Burton
Jan 1, 1986·Kidney International·M F Horster, M Stopp
Jan 6, 1999·Journal of Pharmaceutical Sciences·J D IrvineJ R Grove
Mar 26, 2002·Journal of Chemical Information and Computer Sciences·Amit KulkarniA J Hopfinger
Jun 6, 2002·Drug Discovery Today·Darko ButinaKatrina Frankcombe
Feb 4, 2005·Journal of Medicinal Chemistry·Hanne H F RefsgaardMichael S Christensen
Mar 1, 2005·European Journal of Pharmaceutical Sciences : Official Journal of the European Federation for Pharmaceutical Sciences·Alex AvdeefStaffan Tavelin
Sep 15, 2009·Current Topics in Medicinal Chemistry·Gary W CaldwellBecki Hasting
Jan 1, 1947·Journal of the American Chemical Society·H WIENER
Oct 1, 1997·Toxicology in Vitro : an International Journal Published in Association with BIBRA·C A Reinhardt, S M Gloor
May 17, 2012·Journal of Chemical Information and Modeling·John J IrwinRyan G Coleman
Oct 25, 2012·Journal of Chemical Information and Modeling·Feixiong ChengYun Tang
Dec 4, 2012·Nucleic Acids Research·Manu MangalSubhash M Agarwal
Aug 26, 2014·Journal of Pharmacological and Toxicological Methods·Xiannu JinBrandon S Pybus
Apr 11, 2015·Journal of Medicinal Chemistry·Douglas E V PiresDavid B Ascher
May 23, 2015·Journal of Biomolecular Structure & Dynamics·Sivakumar Prasanth KumarHimanshu A Pandya
Apr 18, 2011·Molecular Informatics·Hai Pham TheMiguel Ángel Cabrera-Pérez

❮ Previous
Next ❯

Citations

Sep 30, 2021·Journal of Cheminformatics·Vishwesh Venkatraman

❮ Previous
Next ❯

Related Concepts

Related Feeds

Antiparasitics

Antiparasitics are medications which are indicated for the treatment of parasitic diseases. Discover the latest research on antiparasitics here.