Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	TBM preferred to AlphaFold 3 for functional models of insect odorant receptors
Δημιουργός/Συγγραφέας:	Chidambara Thanu, Vaanathi Jabeen, Amara [EL] Ζωγράφος, Σπύρος Ε.[EN] Zographos, Spyros E. Taylor, Phillip W Ranganathan, Shoba
Ημερομηνία:	2025
Γλώσσα:	Αγγλικά
ISSN:	2001-0370
DOI:	10.1016/j.csbj.2025.08.028
Άλλο:	41542085
Περίληψη:	Insect odorant receptors (iORs) are seven-transmembrane-domain (7TM) ion channels crucial for insect survival, playing key roles in insect behaviour such as foraging, pollination, social interaction, and prey recognition. Unlike G-protein coupled receptors (GPCRs), iORs are "inverted" in the membrane and function independently of accessory G proteins. iORs form complexes with a highly conserved co-receptor (Orco), allowing calcium ions to enter the cell upon ligand binding and are promising targets for pest control strategies. However, due to their structural complexity, experimental determination of iOR structures remains a challenge. This scarcity of experimental data underscores the urgent need for reliable computational modeling approaches to understand iOR structure and function. With the rise of the deep learning (DL) approach AlphaFold, currently in its third version, we explored whether detailed template-based modeling (TBM), using the few available experimental insect OR structures, is still required, instead of a quick AI-generated AlphaFold 3 (AF3) model. For six OR sequences from three insect orders, we compared TBM models with standard AF3 models, and AF3 models with lipid molecules, creating an artificial membrane. Our evaluation of functional mutagenesis data supports TBM models for iORs rather than AF3 models, for ligand discovery for insect pest-specific control using structure-based approaches.
Τίτλος πηγής δημοσίευσης:	Computational and structural biotechnology journal
Τόμος/Κεφάλαιο:	27
Θεματική Κατηγορία:	[EL] Δομική Βιολογία[EN] Structural Biology [EL] Βιοπληροφορική[EN] Bioinformatics [EL] Βιοχημεία[EN] Biochemistry [EL] Μοριακή Βιολογία[EN] Molecular Biology
Λέξεις-Κλειδιά:	Transmembrane proteins Insect odorant receptors Template-based modeling AlphaFold Fatty acid ligands Molecular docking Molecular dynamics Receptor-ligand interactions Functional mutation
Κάτοχος πνευματικών δικαιωμάτων:	© 2025 The Authors. Published by Elsevier B.V. on behalf of Research Network of Computational and Structural Biotechnology.
Όροι και προϋποθέσεις δικαιωμάτων:	This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
Ηλεκτρονική διεύθυνση στον εκδότη (link):	https://doi.org/10.1016/j.csbj.2025.08.028
Εμφανίζεται στις συλλογές:	Ινστιτούτο Χημικής Βιολογίας - Επιστημονικό έργο