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New Blood Coagulation Factor XIIa Inhibitors: Molecular Modeling, Synthesis, and Experimental Confirmation.

Anna Tashchilova^1,2, Nadezhda Podoplelova^3,4, Alexey Sulimov^1,2

¹Dimonta, Ltd., 117186 Moscow, Russia.

Molecules (Basel, Switzerland)

|February 25, 2022

Summary

Researchers identified novel low-molecular-weight inhibitors for blood coagulation factor XIIa. These compounds show promise for developing anticoagulants without disrupting normal hemostasis.

Keywords:

anticoagulants coagulation factor XIIa docking protein-ligand binding quantum chemistry

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Area of Science:

Biochemistry
Pharmacology
Computational Chemistry

Background:

Blood coagulation disorders are prevalent across medical fields.
Developing anticoagulants that avoid disrupting normal hemostasis is crucial.
Factor XIIa is a promising therapeutic target for anticoagulant development.

Purpose of the Study:

To identify noncovalent, low-molecular-weight inhibitors of factor XIIa.
To utilize computational methods for lead compound discovery.
To find potential drug candidates for treating coagulation disorders.

Main Methods:

In silico screening using molecular docking.
Quantum chemical calculations for compound analysis.
Experimental validation of identified inhibitors.
Selectivity assays against related coagulation factors.

Main Results:

Four low-molecular-weight compounds were identified as factor XIIa inhibitors.
Two of these inhibitors demonstrated selectivity over factor Xa and XIa.
The study successfully applied computational approaches to drug discovery.

Conclusions:

Novel factor XIIa inhibitors have been discovered using computational and experimental methods.
The identified selective inhibitors represent promising leads for anticoagulant drug development.
Targeting factor XIIa offers a potential strategy for managing coagulation disorders.