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ABC Transporters: Exporter

ABC Transporters: Exporter

ATP-binding cassette or ABC transporter is the largest superfamily of integral membrane proteins. The transporters have transmembrane-binding domains (TMDs) and nucleotide-binding domains (NBDs). The TMDs are specific to their substrates, whereas the NBDs are similar to engines that complete ATP hydrolysis to complete the substrate transport. They can be full transporters consisting of two TMDs and NBDs, half transporters with one TMD and NBD, while some encoded with a single TMD or NBD are...

ABC Transporters: Importer

ABC Transporters: Importer

ATP-binding cassette or ABC transporters are a class of ATP-driven pumps that hydrolyze ATP to move solutes across the membrane. They can be grouped into importers and exporters. While exporters are present in all domains of life, importers exist only in bacteria and some plants.
In bacteria, based on the number of transmembrane helices and the chemical nature of their substrates, the ABC importers can be divided into three types:

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Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

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C@PA: Computer-Aided Pattern Analysis to Predict Multitarget ABC Transporter Inhibitors.

Vigneshwaran Namasivayam¹, Katja Silbermann¹, Michael Wiese¹

¹Department of Pharmaceutical and Cellbiological Chemistry, Pharmaceutical Institute, University of Bonn, An der Immenburg 4, 53121 Bonn, Germany.

Journal of Medicinal Chemistry

|March 16, 2021

Summary

This summary is machine-generated.

Computer-aided pattern analysis identified novel inhibitors targeting ABCB1, ABCC1, and ABCG2 transporters. This computational approach successfully discovered five lead molecules with triple inhibitory activity.

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Area of Science:

Medicinal Chemistry
Computational Chemistry
Pharmacology

Background:

ATP-binding cassette (ABC) transporters, including ABCB1 (P-gp), ABCC1 (MRP1), and ABCG2 (BCRP), are crucial in drug disposition and multidrug resistance.
Developing broad-spectrum inhibitors for these transporters is vital for improving cancer therapy and other diseases.

Purpose of the Study:

To discover novel, multitarget inhibitors of ABCB1, ABCC1, and ABCG2 using a computational approach.
To identify lead compounds with triple inhibitory activity against these key ABC transporters.

Main Methods:

Literature data from the last two decades was analyzed using computer-aided pattern analysis (C@PA).
C@PA involved scaffold identification, substructure searching, statistical distribution analysis, and novel scaffold extraction.
A large virtual compound library was screened, and 23 selected compounds were evaluated biologically.

Main Results:

Over 45,000 putative broad-spectrum ABC transporter inhibitors were identified computationally.
Five novel lead molecules demonstrated significant triple inhibitory activity against ABCB1, ABCC1, and ABCG2.
This study represents the first successful computational discovery of promiscuous ABC transporter inhibitors.

Conclusions:

Computer-aided pattern analysis (C@PA) is an effective strategy for discovering novel multitarget ABC transporter inhibitors.
The identified lead molecules offer promising candidates for further development as therapeutic agents.
This computational method paves the way for future drug discovery targeting multiple ABC transporters.