Abstract
One of the main goals of in silico Caco-2 cell permeability models is to identify those drug substances with high intestinal absorption in human (HIA). For more than a decade, several in silico Caco-2 models have been made, applying a wide range of modeling techniques; nevertheless, their capacity for intestinal absorption extrapolation is still doubtful. There are three main problems related to the modest capacity of obtained models, including the existence of inter- and/or intra-laboratory variability of recollected data, the influence of the metabolism mechanism, and the inconsistent in vitro-in vivo correlation (IVIVC) of Caco-2 cell permeability. This review paper intends to sum up the recent advances and limitations of current modeling approaches, and revealed some possible solutions to improve the applicability of in silico Caco-2 permeability models for absorption property profiling, taking into account the above-mentioned issues.
Keywords: ADME, Caco-2 cell permeability, QSAR/QSPR, Biopharmaceutics classification system (BCS), Human intestinal absorption, In Vitro-In Vivo correlation (IVIVC).
Current Topics in Medicinal Chemistry
Title:In Silico Assessment of ADME Properties: Advances in Caco-2 Cell Monolayer Permeability Modeling
Volume: 18 Issue: 26
Author(s): Hai Pham-The*, Miguel Á. Cabrera-Pérez, Nguyen-Hai Nam, Juan A. Castillo-Garit, Bakhtiyor Rasulev, Huong Le-Thi-Thu*Gerardo M. Casañola-Martin
Affiliation:
- Hanoi University of Pharmacy, 13-15 Le Thanh Tong, Hanoi,Vietnam
- School of Medicine and Pharmacy, Vietnam National University, 144 Xuan Thuy, Hanoi,Vietnam
Keywords: ADME, Caco-2 cell permeability, QSAR/QSPR, Biopharmaceutics classification system (BCS), Human intestinal absorption, In Vitro-In Vivo correlation (IVIVC).
Abstract: One of the main goals of in silico Caco-2 cell permeability models is to identify those drug substances with high intestinal absorption in human (HIA). For more than a decade, several in silico Caco-2 models have been made, applying a wide range of modeling techniques; nevertheless, their capacity for intestinal absorption extrapolation is still doubtful. There are three main problems related to the modest capacity of obtained models, including the existence of inter- and/or intra-laboratory variability of recollected data, the influence of the metabolism mechanism, and the inconsistent in vitro-in vivo correlation (IVIVC) of Caco-2 cell permeability. This review paper intends to sum up the recent advances and limitations of current modeling approaches, and revealed some possible solutions to improve the applicability of in silico Caco-2 permeability models for absorption property profiling, taking into account the above-mentioned issues.
Export Options
About this article
Cite this article as:
Pham-The Hai *, Cabrera-Pérez Á. Miguel , Nam Nguyen-Hai , Castillo-Garit A. Juan , Rasulev Bakhtiyor , Le-Thi-Thu Huong *, Casañola-Martin M. Gerardo , In Silico Assessment of ADME Properties: Advances in Caco-2 Cell Monolayer Permeability Modeling, Current Topics in Medicinal Chemistry 2018; 18 (26) . https://dx.doi.org/10.2174/1568026619666181130140350
DOI https://dx.doi.org/10.2174/1568026619666181130140350 |
Print ISSN 1568-0266 |
Publisher Name Bentham Science Publisher |
Online ISSN 1873-4294 |
Call for Papers in Thematic Issues
Chemistry Based on Natural Products for Therapeutic Purposes
The development of new pharmaceuticals for a wide range of medical conditions has long relied on the identification of promising natural products (NPs). There are over sixty percent of cancer, infectious illness, and CNS disease medications that include an NP pharmacophore, according to the Food and Drug Administration. Since NP ...read more
Current Trends in Drug Discovery Based on Artificial Intelligence and Computer-Aided Drug Design
Drug development discovery has faced several challenges over the years. In fact, the evolution of classical approaches to modern methods using computational methods, or Computer-Aided Drug Design (CADD), has shown promising and essential results in any drug discovery campaign. Among these methods, molecular docking is one of the most notable ...read more
Drug Discovery in the Age of Artificial Intelligence
In the age of artificial intelligence (AI), we have witnessed a significant boom in AI techniques for drug discovery. AI techniques are increasingly integrated and accelerating the drug discovery process. These developments have not only attracted the attention of academia and industry but also raised important questions regarding the selection ...read more
From Biodiversity to Chemical Diversity: Focus of Flavonoids
Flavonoids are the largest group of polyphenols, plant secondary metabolites arising from the essential aromatic amino acid phenylalanine (or more rarely from tyrosine) via the phenylpropanoid pathway. The flavan nucleus is the basic 15-carbon skeleton of flavonoids (C6-C3-C6), which consists of two phenyl rings (A and B) and a heterocyclic ...read more
- Author Guidelines
- Graphical Abstracts
- Fabricating and Stating False Information
- Research Misconduct
- Post Publication Discussions and Corrections
- Publishing Ethics and Rectitude
- Increase Visibility of Your Article
- Archiving Policies
- Peer Review Workflow
- Order Your Article Before Print
- Promote Your Article
- Manuscript Transfer Facility
- Editorial Policies
- Allegations from Whistleblowers
- Announcements
Related Articles
-
The Role of Obesity in the Development of Polycystic Ovary Syndrome
Current Pharmaceutical Design Αlpha-2 Adrenergic and Opioids Receptors Participation in Mice Gastroprotection of Abelmoschus esculentus Lectin
Current Pharmaceutical Design Advances in Targeting Insulin-like Growth Factor Signaling Pathway in Cancer Treatment
Current Pharmaceutical Design EGFR and the Complexity of Receptor Crosstalk in the Cardiovascular System
Current Molecular Medicine Novel Non-Steroidal Anti-Inflammatory Drugs: What we have Learned from Animal Studies
Current Drug Targets - Inflammation & Allergy A Systematic Review of Meta-Analyses on Gene Polymorphisms and Gastric Cancer Risk
Current Genomics Three-Decade Failure to the Eradication of Refractory <i>Helicobacter pylori</i> Infection and Recent Efforts to Eradicate the Infection
Current Pharmaceutical Biotechnology Target Genetic Abnormalities for the Treatment of Colon Cancer and Its Progression to Metastasis
Current Drug Targets Angiogenesis Inhibitors: Current & Future Directions
Current Pharmaceutical Design Gut Microbiota of Obese, Type 2 Diabetic Individuals is Enriched in Faecalibacterium prausnitzii, Akkermansia muciniphila and Peptostreptococcus anaerobius after Weight Loss
Endocrine, Metabolic & Immune Disorders - Drug Targets Tyrosine Kinase Mutations in Human Cancer
Current Molecular Medicine Gut-liver Axis and Microbiota in NAFLD: Insight Pathophysiology for Novel Therapeutic Target
Current Pharmaceutical Design Potential Cell Signalling Mechanisms Involved in Differential Placental Angiogenesis in Mild and Severe Pre-Eclampsia
Current Vascular Pharmacology Personalized Peptide-based Vaccination for Treatment of Colorectal Cancer: Rational and Progress
Current Drug Targets Simultaneous Amplification of HER-2 (ERBB2) and Topoisomerase IIα (TOP2A) Genes - Molecular Basis for Combination Chemotherapy in Cancer
Current Cancer Drug Targets Hydrogen Sulfide and Endothelial Dysfunction: Relationship with Nitric Oxide
Current Medicinal Chemistry Early Development of Sea Urchin P.lividus Under Static (6 mT) and Pulsed Magnetic Fields (15 and 72 Hz)
Current Chemical Biology Dysregulated Post-Transcriptional Control of COX-2 Gene Expression in Cancer
Current Pharmaceutical Design From Natural Products to Small Molecule Ketone Histone Deacetylase Inhibitors: Development of New Class Specific Agents
Current Pharmaceutical Design Energy Balance and Carcinogenesis: Underlying Pathways and Targets for Intervention
Current Cancer Drug Targets