title: In vitro and in silico studies on cell adhesion protein peroxinectin from Fenneropenaeus indicus and screening of heme blockers against activity.
abstract: In invertebrates, the prophenoloxidase (proPO) pathway is involved in the phenol-like antioxidant production against invading pathogens. Overproduction of melanin and phenolic substances leads to the disruption of hemocytes (own host cells); therefore, there is a prerequisite to regulate the antioxidant production, which is performed by the proteases and proPO-associated cell adhesion protein peroxinectin (PX). PX is a macromolecular structure consisting of protein involved in the proPO pathway, which is a potential target in the regulatory mechanism in crustaceans. In the proPO cascade, pattern recognition proteins initiate the proPO cascade by the consequent reaction, and PX is involved in the key step in the regulatory mechanism of phenoloxidase enzyme synthesis. In the present study, Indian white shrimp Fenneropenaeus indicus PX (Fein-PX) gene sequence was used. Upregulation of Fein-PX was determined using immunostimulants β-glucan (agonists) and examined its expression by quantitative RT-PCR. To find the downregulation or negative regulation of Fein-PX, inhibitors were screened, and its 3D model provides molecular insights into the rationale inhibitor design for developing an effective molecule against Fein-PX.
authors.affiliation: Crustacean Molecular Biology and Genomics Lab, Department of Animal Health and Management, Alagappa University, Karaikudi, 630 004, , Tamil Nadu, India.
authors.forename: Jeyachandran
authors.initials: J
authors.lastname: Sivakamavalli
authors.affiliation: Computer Aided Drug Designing and Molecular Modeling Lab, Department of Bioinformatics, Alagappa University, Karaikudi, 630 004, , Tamil Nadu, India.
authors.forename: Chandrabose
authors.initials: C
authors.lastname: Selvaraj
authors.affiliation: Computer Aided Drug Designing and Molecular Modeling Lab, Department of Bioinformatics, Alagappa University, Karaikudi, 630 004, , Tamil Nadu, India.
authors.forename: Sanjeev Kumar
authors.initials: SK
authors.lastname: Singh
authors.affiliation: Crustacean Molecular Biology and Genomics Lab, Department of Animal Health and Management, Alagappa University, Karaikudi, 630 004, , Tamil Nadu, India.
authors.forename: Baskaralingam
authors.initials: B
authors.lastname: Vaseeharan
mesh_terms: D000818:Animals; D004156:Catechol Oxidase / Q000378:metabolism; D015815:Cell Adhesion Molecules / Q000037:antagonists & inhibitors / Q000737:chemistry / Q000235:genetics* / Q000378:metabolism; D003001:Cloning, Molecular; D003198:Computer Simulation; D004792:Enzyme Precursors / Q000378:metabolism; D005786:Gene Expression Regulation / Q000187:drug effects*; D006418:Heme / Q000037:antagonists & inhibitors*; D066298:In Vitro Techniques; D062105:Molecular Docking Simulation; D056004:Molecular Dynamics Simulation; D033561:Penaeidae / Q000737:chemistry / Q000235:genetics / Q000378:metabolism*; D010802:Phylogeny; D013329:Structure-Activity Relationship; D047071:beta-Glucans / Q000494:pharmacology*
chemical_list: D015815:Cell Adhesion Molecules; D004792:Enzyme Precursors; D047071:beta-Glucans; D006418:Heme; C038451:pro-phenoloxidase; D004156:Catechol Oxidase
keywords: docking; expression analysis; homology modeling; molecular dynamic simulation; peroxinectin; qRT-PCR