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

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Experimentally Validated Novel Factor XIIa Inhibitors Identified by Docking and Quantum Chemical Post-processing.

Ivan Ilin^1,2, Nadezhda Podoplelova^3,4, Alexey Sulimov^1,2

¹Dimonta, Ltd., 117186, Moscow, Russia.

Molecular Informatics

|November 3, 2022

Summary

Researchers identified two novel classes of factor XIIa inhibitors, triazolopyrimidine and spirocyclic furo[3,4-c]pyrrole derivatives, offering new potential antithrombotic agents for thrombosis management.

Keywords:

anticoagulants factor XIIa hit identification molecular docking semiempirical quantum chemistry calculations

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Area of Science:

Medicinal Chemistry
Pharmacology
Drug Discovery

Background:

Antithrombotic agents are crucial for managing thrombosis.
Factor XIIa (FXIa) inhibitors represent a promising new class of antithrombotic drugs.
Novel therapeutic strategies are needed to address thrombotic conditions.

Purpose of the Study:

To identify and characterize novel classes of FXIa inhibitors.
To explore chemical scaffolds for developing effective antithrombotic agents.
To validate computational predictions through in vitro enzymatic assays.

Main Methods:

Virtual screening of focused and large chemical libraries.
Structure-based drug design utilizing SOL docking and MMFF94 force field.
Postprocessing with PM7 semiempirical quantum-chemical method for binding enthalpy calculation.
In vitro enzymatic assays to confirm inhibitory activity.

Main Results:

Two novel classes of FXIa inhibitors were identified: triazolopyrimidine and spirocyclic furo[3,4-c]pyrrole derivatives.
Virtual screening identified promising lead compounds based on docking scores and binding energy predictions.
One compound from the large chemical library showed micromolar inhibitory activity against FXIa.
Four triazolopyrimidine derivatives demonstrated FXIa inhibition at 30 μM concentration.

Conclusions:

The identified triazolopyrimidine and spirocyclic furo[3,4-c]pyrrole derivatives are potential candidates for novel antithrombotic drugs.
Computational methods, including virtual screening and quantum-chemical calculations, are effective in prioritizing compounds for FXIa inhibition.
Further optimization of these novel inhibitor classes may lead to clinically viable antithrombotic therapies.