AI支援による新規オルソポックスウイルス阻害剤F13標的の同定

関連する実験動画

Updated: Feb 5, 2026

Identification of Mediators of T-cell Receptor Signaling via the Screening of Chemical Inhibitor Libraries

Identification of Mediators of T-cell Receptor Signaling via the Screening of Chemical Inhibitor Libraries

Published on: January 22, 2019

Junwen Luan^1,2, Annan Ming², Wenbo Zhao²

¹Department of Clinical Laboratory Medicine, The First Affiliated Hospital of Shandong First Medical University & Shandong Provincial Qianfoshan Hospital, Jinan 250014, China.

Biosafety and health

|February 4, 2026

Abstract:

Treatment of mpox virus (MPXV) is crucial for public health. However, research into drugs for MPXV has fallen behind, particularly in anticipation of sudden outbreaks. This study aimed to identify new inhibitors of Orthopoxvirus using artificial intelligence (AI)-assisted methods. We explored AlphaFold v2.0 to simulate the F13 protein structures of MPXV, vaccinia virus (VACV), and variola virus (VARV). Utilizing MOE2019 software, we identified amino acid binding sites suitable for small molecule docking, focusing on a phosphodiesterase active site pocket in F13. Our efforts led to the identification of JCS-2022, a promising new inhibitor that exhibited docking similarities with the known anti-poxvirus drug tecovirimat. In vitro experiments demonstrated that JCS-2022 had a half maximal effective concentration (EC₅₀) of 0.05430 μmol/L (μM), comparable to tecovirimat's EC₅₀ of 0.04794 μM. At a dosage of 1.6 μM, JCS-2022 significantly reduced VACV plaque size, indicating effective inhibition of extracellular enveloped virus (EEV) formation. Immunofluorescence analysis confirmed a reduction in VACV-induced actin tail formation. Our findings suggest that JCS-2022 is a strong candidate for development as a small molecule inhibitor against Orthopoxvirus, highlighting the potential of AI-assisted methods in accelerating drug discovery for infectious diseases.

キーワード:

人工知能（AI）F13 エムポックステコビマトエムポックスウイルス（MPXV）

さらに関連する動画

Assessing Cellular Target Engagement by SHP2 PTPN11 Phosphatase Inhibitors

Assessing Cellular Target Engagement by SHP2 PTPN11 Phosphatase Inhibitors

Published on: July 17, 2020

Identification of EGFR and RAS Inhibitors using Caenorhabditis elegans

Identification of EGFR and RAS Inhibitors using Caenorhabditis elegans

Published on: October 5, 2020

関連する概念動画

Eukaryotic Transcription Inhibitors

Eukaryotic Transcription Inhibitors

Certain biochemical processes, such as embryonic development and cell growth regulation, depend on the repression of specific genes. DNA binding proteins known as eukaryotic transcription inhibitors regulate the repression of gene expression in eukaryotes. The presence of these inhibitors at the required location and time in the cell is triggered by the presence of hormones and additional signals from other cells.
Eukaryotic transcription inhibitors usually contain two distinct domains, a...

Dipeptidyl Peptidase 4 Inhibitors

Dipeptidyl Peptidase 4 Inhibitors

Dipeptidyl peptidase 4 (DPP-4) is a serine protease widely distributed in the body. It's involved in the inactivation of GLP-1 and GIP hormones, which are crucial for insulin regulation. DPP-4 inhibitors, such as sitagliptin (Januvia), saxagliptin (Onglyza), linagliptin (Tradjenta), alogliptin (Nesina), and vildagliptin (Galvus), help increase the proportion of active GLP-1, enhancing insulin secretion. These inhibitors work by competitively binding to DPP-4. This binding causes a...

Antihypertensive Drugs: Direct Renin Inhibitors

Antihypertensive Drugs: Direct Renin Inhibitors

The renin-angiotensin-aldosterone system (RAAS) is an intricate physiological pathway involving numerous enzymes and hormones, including renin, angiotensin-converting enzyme (ACE), angiotensin I and II, and aldosterone. Imbalances within this system increase the production of angiotensin II and aldosterone. Increased angiotensin II levels promote vasoconstriction and blood pressure elevation. Concurrently, higher aldosterone levels stimulate sodium and water reabsorption in the kidneys,...

Methods of Classification and Identification

Methods of Classification and Identification

Bacterial identification relies on a diverse array of techniques to classify and understand microorganisms, each tailored to uncover specific characteristics. Traditional morphological approaches, while still valuable, are limited for closely related or structurally simple organisms. Modern methods integrate biochemical, serological, genetic, and advanced molecular tools to achieve greater accuracy.Morphological and Biochemical TechniquesMorphological characteristics, such as cell shape and...

Antihypertensive Drugs: Angiotensin-Converting Enzyme Inhibitors

Antihypertensive Drugs: Angiotensin-Converting Enzyme Inhibitors

Angiotensin-converting enzyme (ACE), a vital component of the renin-angiotensin-aldosterone system, is abundant in lung endothelial cells. ACE converts the inactive decapeptide, angiotensin I, into the active octapeptide, angiotensin II. This potent vasoconstrictor narrows blood vessels, increasing resistance to blood flow and elevating blood pressure. Angiotensin II also stimulates aldosterone production, encouraging kidney cells to reabsorb more sodium and water from urine, thereby increasing...

Treatment for Pulmonary Arterial Hypertension: Phosphodiesterase Inhibitors

Treatment for Pulmonary Arterial Hypertension: Phosphodiesterase Inhibitors

Phosphodiesterase 5 (PDE5) inhibitors are potent enzymes that function to hydrolyze cyclic nucleotides to their corresponding 5' monophosphates. Their unique biochemical properties have been applied in treating Pulmonary Arterial Hypertension (PAH).
Among the PDE5 inhibitors, sildenafil (Revatio) stands out as a competitive and selective inhibitor. It operates by elevating cellular levels of cGMP and augmenting signaling through the cGMP-PKG pathway, promoting vasodilation. Upon oral...