%0 Journal Article %1 WOS:000442740600001 %A Nascimento, Kyria Santiago %A Araripe, David Alencar %A Pinto-Junior, Vanir Reis %A Osterne, Vinicius Jose Silva %A Martins, Francisco William Viana %A Neco, Antonio Hadson Bastos %A Farias, Gil Aquino %A Cavada, Benildo Sousa %C 233 SPRING ST, NEW YORK, NY 10013 USA %D 2018 %I SPRINGER %J JOURNAL OF MOLECULAR MODELING %K Homology Molecular dynamics; lectins; modeling} {Arachis %N 9 %R 10.1007/s00894-018-3800-y %T Homology modeling, molecular docking, and dynamics of two alpha-methyl-D-mannoside-specific lectins from Arachis genus %V 24 %X The Arachis genus belongs to the Dalbergieae tribe, a group of plants that show promising potential novel lectins. Three lectins of the well-known Arachis hypogaea have already been purified, while lectins from related species are still unknown. Genomes of two closely related species, Arachis duranensis and Arachis ipaensis, were recently sequenced. Therefore, this study aimed to establish the three-dimensional structure of Arachis duranensis lectin (ADL) and Arachis ipaensis lectin (AIL) by homology modeling, test their activity against mannosides, and perform molecular dynamics (MD) simulations on these two proteins, both unligated and interacting with mannose or alpha-methyl-D-mannoside. The fold obtained for the molecular models agrees with data obtained from previous leguminous lectins, showing a conserved jelly roll motif. Docking scores indicate that these lectins have different theoretical binding energy with monosaccharides, disaccharides, and high-mannose glycans. MD simulations revealed that these proteins are alpha-methyl-D-mannoside-specific, having less stable interactions with mannose. This study thus serves as a guide for further research on lectins of the Arachis genus.

@article{WOS:000442740600001, abstract = {The Arachis genus belongs to the Dalbergieae tribe, a group of plants that show promising potential novel lectins. Three lectins of the well-known Arachis hypogaea have already been purified, while lectins from related species are still unknown. Genomes of two closely related species, Arachis duranensis and Arachis ipaensis, were recently sequenced. Therefore, this study aimed to establish the three-dimensional structure of Arachis duranensis lectin (ADL) and Arachis ipaensis lectin (AIL) by homology modeling, test their activity against mannosides, and perform molecular dynamics (MD) simulations on these two proteins, both unligated and interacting with mannose or alpha-methyl-D-mannoside. The fold obtained for the molecular models agrees with data obtained from previous leguminous lectins, showing a conserved jelly roll motif. Docking scores indicate that these lectins have different theoretical binding energy with monosaccharides, disaccharides, and high-mannose glycans. MD simulations revealed that these proteins are alpha-methyl-D-mannoside-specific, having less stable interactions with mannose. This study thus serves as a guide for further research on lectins of the Arachis genus.}, added-at = {2022-05-23T20:00:14.000+0200}, address = {233 SPRING ST, NEW YORK, NY 10013 USA}, author = {Nascimento, Kyria Santiago and Araripe, David Alencar and Pinto-Junior, Vanir Reis and Osterne, Vinicius Jose Silva and Martins, Francisco William Viana and Neco, Antonio Hadson Bastos and Farias, Gil Aquino and Cavada, Benildo Sousa}, biburl = {https://www.bibsonomy.org/bibtex/23aa968290990ad20d2c65440feaecd10/ppgfis_ufc_br}, doi = {10.1007/s00894-018-3800-y}, interhash = {b956ab59e355f02b167697b57a8c5573}, intrahash = {3aa968290990ad20d2c65440feaecd10}, issn = {1610-2940}, journal = {JOURNAL OF MOLECULAR MODELING}, keywords = {Homology Molecular dynamics; lectins; modeling} {Arachis}, number = 9, publisher = {SPRINGER}, pubstate = {published}, timestamp = {2022-05-23T20:00:14.000+0200}, title = {Homology modeling, molecular docking, and dynamics of two alpha-methyl-D-mannoside-specific lectins from Arachis genus}, tppubtype = {article}, volume = 24, year = 2018 }