Molecular modelling approaches for designing inhibitors of L-amino acid oxidase from Crotalus adamanteus venom
IR@IICB: CSIR-Indian Institute of Chemical Biology, Kolkata
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| Title |
Molecular modelling approaches for designing inhibitors of L-amino acid oxidase from Crotalus adamanteus venom
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| Creator |
Mitra, Jyotirmoy
Sharma, Kanika Bhattacharyya, Debasish |
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| Subject |
Structural Biology & Bioinformatics
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| Description |
L-amino acid oxidase (LAAO) from snake venom
induces diverse toxicity into the victims, which is attributed to H2O2 generated during the catalytic conversion
of L-amino acids. In this study, homology model of LAAO from Crotalus adamanteus has been compared with the crystal structure of LAAO from Calloselasma rhodostoma. The root mean square deviations obtained from superposition of the FADbinding, substrate-binding and helical domains of
LAAO from Crotalus adamanteus with those of LAAO from Calloselasma rhodostoma crystal structure confirmed
a high degree of structural similarity between them. Based on the interactions of the substrate, L-phenylalanine and the reversible inhibitor, o-aminobenzoic acid with the catalytic residues of LAAO from Calloselasma rhodostoma, five probable inhibitors were designed. AutoDock Vina program was employed to perform automated molecular docking of these probable inhibitors. Two of them emerged as reversible inhibitors with IC50 values of 1.6 and 3.3 M
respectively.
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| Date |
2015
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| Type |
Article
PeerReviewed |
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| Format |
application/pdf
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| Identifier |
http://www.eprints.iicb.res.in/2212/1/CURRENT_SCIENCE__V._108__(_6__)_1086%2D1096;2015[39].pdf
Mitra, Jyotirmoy and Sharma, Kanika and Bhattacharyya, Debasish (2015) Molecular modelling approaches for designing inhibitors of L-amino acid oxidase from Crotalus adamanteus venom. Current Science, 108 (6). pp. 1086-1096. |
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| Relation |
http://www.eprints.iicb.res.in/2212/
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