Design of Novel Hybrid Thiourea–Phosphonate Derivatives as Potential Anti‐TMV Agents: In Silico Evaluation and (S,O)‐Pharmacophoric Site Identification

ABSTRACT In the present study, a series of novel chiral thiourea derivatives incorporating an α‐aminophosphonate moiety were designed to target the coat protein (CP) of tobacco mosaic virus (TMV). Their potential anti‐TMV activity was further evaluated through in silico studies involving fourteen newly synthesized compounds and one reference standard. The atomic charge calculations suggested the presence of an antiviral active site (S,O‐ sp 2 ) with (S1 δ − –O1 δ − ) that was postulated from core concepts of POM theory which constitutes a reliable bioinformatics platform for the determination and optimization of the structure. Molecular docking studies were carried out to determine the binding affinities and interactions of the most potent compound 2g with the target proteins. The findings demonstrated the importance of the thiourea and aminophosphonate moieties are responsible for the superior antiviral activity and that keys Arg90 and Glu95 were important residues for TMV CP binding.

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Journal
Journal of Biochemical and Molecular Toxicology
Published
2026-05-18
DOI
https://doi.org/10.1002/jbt.70904
Primary Topic
HIV/AIDS drug development and treatment
Type
article
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article

Design of Novel Hybrid Thiourea–Phosphonate Derivatives as Potential Anti‐TMV Agents: In Silico Evaluation and (S,O)‐Pharmacophoric Site Identification

Sumeer Ahmed, Joazaizulfazli Jamalis, Aso Hameed Hasan, Hind Lafridi et al.
Journal of Biochemical and Molecular Toxicology
HIV/AIDS drug development and treatment
article

Design of Novel Hybrid Thiourea–Phosphonate Derivatives as Potential Anti‐TMV Agents: In Silico Evaluation and (S,O)‐Pharmacophoric Site Identification

Sumeer Ahmed, Joazaizulfazli Jamalis, Aso Hameed Hasan, Hind Lafridi, Hsaine Zgou, Faisal A. Almalki, A. Zarrouk, Ghizlan Maymoun, Taibi Ben Hadda, Ajmal R. Bhat, Ahmed Abu‐Rayyan, Luai Z. Hasoun
article en

Abstract

ABSTRACT In the present study, a series of novel chiral thiourea derivatives incorporating an α‐aminophosphonate moiety were designed to target the coat protein (CP) of tobacco mosaic virus (TMV). Their potential anti‐TMV activity was further evaluated through in silico studies involving fourteen newly synthesized compounds and one reference standard. The atomic charge calculations suggested the presence of an antiviral active site (S,O‐ sp 2 ) with (S1 δ − –O1 δ − ) that was postulated from core concepts of POM theory which constitutes a reliable bioinformatics platform for the determination and optimization of the structure. Molecular docking studies were carried out to determine the binding affinities and interactions of the most potent compound 2g with the target proteins. The findings demonstrated the importance of the thiourea and aminophosphonate moieties are responsible for the superior antiviral activity and that keys Arg90 and Glu95 were important residues for TMV CP binding.

Journal of Biochemical and Molecular ToxicologyVol. 40(6)
Al-Ahliyya Amman University (JO), Mohammed V University (MA), Rashtrasant Tukadoji Maharaj Nagpur University (IN), Applied Science Private University (JO), Umm al-Qura University (SA), Kurdistan Regional Government (IQ), Université Ibn Zohr (MA), Indian Institute of Integrative Medicine (IN), Euro-Mediterranean University of Fes (MA), University of Technology Malaysia (MY)
Good health and well-being
Openalex Percentile: Top 6%
HIV/AIDS drug development and treatment
DOISourceOpenAlex
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