Last update 01 Nov 2024

Pks13

Last update 01 Nov 2024

Basic Info

Synonyms-

Introduction-

Drugs associated with Pks13

X-20404

Target

Pks13

Mechanism

Pks13 inhibitors

Active Org.

Texas A&M University

Originator Org.

Texas A&M University

Active Indication

Tuberculosis

Inactive Indication-

Drug Highest PhasePreclinical

First Approval Ctry. / Loc.-

First Approval Date20 Jan 1800

Compound 23(Polyketide Synthase 13-Thioesterase Inhibitors)

Target

Pks13

Mechanism

Pks13 inhibitors

Active Org.

East China Normal University

Originator Org.

East China Normal University

Active Indication

Tuberculosis

Inactive Indication-

Drug Highest PhaseDiscovery

First Approval Ctry. / Loc.-

First Approval Date20 Jan 1800

TAM 16

Target

Pks13

Mechanism

Pks13 inhibitors

Active Org.-

Originator Org.

Texas A&M University

Active Indication-

Inactive Indication

Tuberculosis

Drug Highest PhasePending

First Approval Ctry. / Loc.-

First Approval Date20 Jan 1800

100 Clinical Results associated with Pks13

100 Translational Medicine associated with Pks13

0 Patents (Medical) associated with Pks13

Literatures (Medical) associated with Pks13

01 Nov 2024·Current Topics in Medicinal Chemistry

Polyketide Synthase 13 (Pks13) Inhibition: A Potential Target for New Class of Anti-tubercular Agents

Review

Author: Kumar, Sachin ; Khatik, Gopal L. ; Bhanwala, Neeru ; Khola, Sonia

:Tuberculosis is one of the deadly infectious diseases that has resurfaced in multiple/ extensively resistant variants (MDR/XDR), threatening humankind. Today’s world has a higher prevalence of tuberculosis (TB) than it has ever had throughout human history. Due to severe adverse effects, the marketed medications are not entirely effective in these forms. So, developing new drugs with a promising target is an immense necessity. Pks13 has emerged as a promising target for the mycobacterium. The concluding step of mycolic acid production involved Pks13, a crucial enzyme that helps form the precursor of mycolic acid via the Claisen-condensation reaction. It has five domains at the active site for targeting the enzyme and is used to test chemical entities for their antitubercular activity. Benzofurans, thiophenes, coumestans, N-phenyl indoles, and β lactones are the ligands that inhibit the Pks13 enzyme, showing potential antitubercular properties.

01 Sep 2024·Fungal Genetics and Biology

Final piece to the Fusarium pigmentation puzzle – Unraveling of the phenalenone biosynthetic pathway responsible for perithecial pigmentation in the Fusarium solani species complex

Article

Author: Pedersen, Tobias Bruun ; Díaz Fernández De Quincoces, Lorena ; Wimmer, Reinhard ; Westphal, Klaus Ringsborg ; Sørensen, Trine ; Sørensen, Jens Laurids ; Brown, Daren W ; Nielsen, Mikkel Rank ; Sondergaard, Teis Esben

The Fusarium solani species complex (FSSC) is comprised of important pathogens of plants and humans. A distinctive feature of FSSC species is perithecial pigmentation. While the dark perithecial pigments of other Fusarium species are derived from fusarubins synthesized by polyketide synthase 3 (PKS3), the perithecial pigments of FSSC are derived from an unknown metabolite synthesized by PKS35. Here, we confirm in FSSC species Fusarium vanettenii that PKS35 (fsnI) is required for perithecial pigment synthesis by deletion analysis and that fsnI is closely related to phnA from Penicillium herquei, as well as duxI from Talaromyces stipentatus, which produce prephenalenone as an early intermediate in herqueinone and duclauxin synthesis respectively. The production of prephenalenone by expression of fsnI in Saccharomyces cerevisiae indicates that it is also an early intermediate in perithecial pigment synthesis. We next identified a conserved cluster of 10 genes flanking fsnI in F. vanettenii that when expressed in F. graminearum led to the production of a novel corymbiferan lactone F as a likely end product of the phenalenone biosynthetic pathway in FSSC.

01 Jun 2024·Computers in Biology and Medicine

Identification of novel hit molecules targeting M. tuberculosis polyketide synthase 13 by combining generative AI and physics-based methods

Article

Author: Mangal, Parth ; Patil, Pritee Chunarkar ; Malhotra, Jagriti ; Chikhale, Rupesh V ; Choudhary, Rinku ; Eldesoky, Gaber E

In this work we investigated the Pks13-TE domain, which plays a critical role in the viability of the mycobacteria. In this report, we have used a series of AI and Physics-based tools to identify Pks13-TE inhibitors. The Reinvent 4, pKCSM, KDeep, and SwissADME are AI-ML-based tools. AutoDock Vina, PLANTS, MDS, and MM-GBSA are physics-based methods. A combination of these methods yields powerful support in the drug discovery cycle. Known inhibitors of Pks13-TE were collected, curated, and used as input for the AI-based tools, and Mol2Mol molecular optimisation methods generated novel inhibitors. These ligands were filtered based on physics-based methods like molecular docking and molecular dynamics using multiple tools for consensus generation. Rigorous analysis was performed on the selected compounds to reduce the chemical space while retaining the most promising compounds. The molecule interactions, stability of the protein-ligand complexes and the comparable binding energies with the native ligand were essential factors for narrowing the ligands set. The filtered ligands from docking, MDS, and binding energy colocations were further tested for their ADMET properties since they are among the essential criteria for this series of molecules. It was found that ligands Mt1 to Mt6 have excellent predicted pharmacokinetic, pharmacodynamic and toxicity profiles and good synthesisability.

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Pks13

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