C.P. Pattirane, M. Fadjar, U. Yanuhar, Yahya, S. Fiddaroini
Melatonin is a pleiotropic hormone found across biological kingdoms, yet its functional roles in crustacean physiology remain poorly understood. This study investigates, through an in-silico approach, the molecular interactions of melatonin with key regulatory proteins, insulin-like growth factor (IGF), mechanistic target of rapamycin (mTOR), and ecdysone receptor (EcR), implicated in growth and molting of mud crab (Scylla spp.). Molecular docking revealed strong binding affinities of melatonin with IGF (-5.7 kcal/mol), mTOR (-5.7 kcal/mol), and EcR (-6.0 kcal/mol), comparable to or exceeding that of the reference ligand, ramelteon. Hydrogen bonding analyses identified conserved active site residues, notably ARG A:90 (IGF), LEU A:1861 (mTOR), and ASN A:265 (EcR), as critical binding hotspots. Molecular dynamics simulations further confirmed the structural stability of the melatonin–protein complexes, with RMSF values below 3 Å at key residues. These findings provide foundational insights into the molecular basis of melatonin’s growth-regulatory potential in crustaceans and propose IGF as candidate targets for future in vivo studies in aquaculture applications. © 2025 Instituto Internacional de Ecologia. All rights reserved.
Brawijaya University, Postgraduate Study Program of Marine and Fisheries Science, Malang, Indonesia; Ministry of Marine Affairs and Fisheries, Polytechnic of Marine Affairs and Fisheries Karawang, Aquaculture Study Program, Karawang, Indonesia; Brawijaya University, Faculty of Fisheries and Marine Science, Tropical Aquaculture Study Program, Malang, Indonesia; Brawijaya University, Faculty of Fisheries and Marine Science, Aquatic Resources Management Study Program, Malang, Indonesia; Brawijaya University, Faculty of Fisheries and Marine Science, Fisheries Product Technology Study Program, Malang, Indonesia; Brawijaya University, Faculty of Mathematics and Natural Science, Chemistry Department, Malang, Indonesia
