A Computational Study of the Role of Secondary Metabolites for Mitigation of Acid Soil Stress in Cereals Using Dehydroascorbate and Mono-Dehydroascorbate Reductases
The present study investigates the potential ameliorative role of seven secondary metabolites, viz., ascorbate (AsA), reduced glutathione (GSH), jasmonic acid (JA), salicylic acid (SA), serotonin (5-HT), indole–3–acetic acid (IAA) and gibberellic acid (GA3), for mitigation of aluminium (Al<sup>...
| Main Authors: | , , , , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2022-02-01
|
| Series: | Antioxidants |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2076-3921/11/3/458 |
| _version_ | 1797473227354669056 |
|---|---|
| author | Shuvasish Choudhury Muhammed Khairujjaman Mazumder Debojyoti Moulick Parul Sharma Sandeep Kumar Tata Dibakar Ghosh Hayssam M. Ali Manzer H. Siddiqui Marian Brestic Milan Skalicky Akbar Hossain |
| author_facet | Shuvasish Choudhury Muhammed Khairujjaman Mazumder Debojyoti Moulick Parul Sharma Sandeep Kumar Tata Dibakar Ghosh Hayssam M. Ali Manzer H. Siddiqui Marian Brestic Milan Skalicky Akbar Hossain |
| author_sort | Shuvasish Choudhury |
| collection | DOAJ |
| description | The present study investigates the potential ameliorative role of seven secondary metabolites, viz., ascorbate (AsA), reduced glutathione (GSH), jasmonic acid (JA), salicylic acid (SA), serotonin (5-HT), indole–3–acetic acid (IAA) and gibberellic acid (GA3), for mitigation of aluminium (Al<sup>3+</sup>) and manganese (Mn<sup>2+</sup>) stress associated with acidic soils in rice, maize and wheat. The dehydroascorbate reductase (DHAR) and mono-dehydroascorbate reductase (MDHAR) of the cereals were used as model targets, and the analysis was performed using computational tools. Molecular docking approach was employed to evaluate the interaction of these ions (Al<sup>3+</sup> and Mn<sup>2+</sup>) and the metabolites at the active sites of the two target enzymes. The results indicate that the ions potentially interact with the active sites of these enzymes and conceivably influence the AsA–GSH cycle. The metabolites showed strong interactions at the active sites of the enzymes. When the electrostatic surfaces of the metabolites and the ions were generated, it revealed that the surfaces overlap in the case of DHAR of rice and wheat, and MDHAR of rice. Thus, it was hypothesized that the metabolites may prevent the interaction of ions with the enzymes. This is an interesting approach to decipher the mechanism of action of secondary metabolites against the metal or metalloid - induced stress responses in cereals by aiming at specific targets. The findings of the present study are reasonably significant and may be the beginning of an interesting and useful approach towards comprehending the role of secondary metabolites for stress amelioration and mitigation in cereals grown under acidic soil conditions. |
| first_indexed | 2024-03-09T20:11:52Z |
| format | Article |
| id | doaj.art-aa9d2bcd0bf74bd0a055f03d146fa82e |
| institution | Directory Open Access Journal |
| issn | 2076-3921 |
| language | English |
| last_indexed | 2024-03-09T20:11:52Z |
| publishDate | 2022-02-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Antioxidants |
| spelling | doaj.art-aa9d2bcd0bf74bd0a055f03d146fa82e2023-11-24T00:12:44ZengMDPI AGAntioxidants2076-39212022-02-0111345810.3390/antiox11030458A Computational Study of the Role of Secondary Metabolites for Mitigation of Acid Soil Stress in Cereals Using Dehydroascorbate and Mono-Dehydroascorbate ReductasesShuvasish Choudhury0Muhammed Khairujjaman Mazumder1Debojyoti Moulick2Parul Sharma3Sandeep Kumar Tata4Dibakar Ghosh5Hayssam M. Ali6Manzer H. Siddiqui7Marian Brestic8Milan Skalicky9Akbar Hossain10Plant Stress Biology and Metabolomics Laboratory, Department of Life Science and Bioinformatics, Assam University, Silchar 788011, IndiaCentral Instrumentation Laboratory, Assam University, Silchar 788011, IndiaCentral Instrumentation Laboratory, Assam University, Silchar 788011, IndiaDon Bosco School, Silchar 788003, IndiaDepartment of Botany, Balmiki Rajniti Mahila College, Munger University, Munger 811201, IndiaDivision of Agronomy, ICAR-Indian Institute of Water Management, Bhubaneswar 751023, IndiaDepartment of Botany and Microbiology, College of Science, King Saud University, Riyadh 11451, Saudi ArabiaDepartment of Botany and Microbiology, College of Science, King Saud University, Riyadh 11451, Saudi ArabiaDepartment of Plant Physiology, Slovak University of Agriculture, Nitra, Tr. A. Hlinku 2, 94901 Nitra, SlovakiaDepartment of Botany and Plant Physiology, Faculty of Agrobiology, Food, and Natural Resources, Czech University of Life Sciences Prague, Kamycka 129, 16500 Prague, Czech RepublicDepartment of Agronomy, Bangladesh Wheat and Maize Research Institute, Dinajpur 5200, BangladeshThe present study investigates the potential ameliorative role of seven secondary metabolites, viz., ascorbate (AsA), reduced glutathione (GSH), jasmonic acid (JA), salicylic acid (SA), serotonin (5-HT), indole–3–acetic acid (IAA) and gibberellic acid (GA3), for mitigation of aluminium (Al<sup>3+</sup>) and manganese (Mn<sup>2+</sup>) stress associated with acidic soils in rice, maize and wheat. The dehydroascorbate reductase (DHAR) and mono-dehydroascorbate reductase (MDHAR) of the cereals were used as model targets, and the analysis was performed using computational tools. Molecular docking approach was employed to evaluate the interaction of these ions (Al<sup>3+</sup> and Mn<sup>2+</sup>) and the metabolites at the active sites of the two target enzymes. The results indicate that the ions potentially interact with the active sites of these enzymes and conceivably influence the AsA–GSH cycle. The metabolites showed strong interactions at the active sites of the enzymes. When the electrostatic surfaces of the metabolites and the ions were generated, it revealed that the surfaces overlap in the case of DHAR of rice and wheat, and MDHAR of rice. Thus, it was hypothesized that the metabolites may prevent the interaction of ions with the enzymes. This is an interesting approach to decipher the mechanism of action of secondary metabolites against the metal or metalloid - induced stress responses in cereals by aiming at specific targets. The findings of the present study are reasonably significant and may be the beginning of an interesting and useful approach towards comprehending the role of secondary metabolites for stress amelioration and mitigation in cereals grown under acidic soil conditions.https://www.mdpi.com/2076-3921/11/3/458AsA-GSH cyclealuminumcereal cropsDHARelectrostatic interactionsmanganese |
| spellingShingle | Shuvasish Choudhury Muhammed Khairujjaman Mazumder Debojyoti Moulick Parul Sharma Sandeep Kumar Tata Dibakar Ghosh Hayssam M. Ali Manzer H. Siddiqui Marian Brestic Milan Skalicky Akbar Hossain A Computational Study of the Role of Secondary Metabolites for Mitigation of Acid Soil Stress in Cereals Using Dehydroascorbate and Mono-Dehydroascorbate Reductases Antioxidants AsA-GSH cycle aluminum cereal crops DHAR electrostatic interactions manganese |
| title | A Computational Study of the Role of Secondary Metabolites for Mitigation of Acid Soil Stress in Cereals Using Dehydroascorbate and Mono-Dehydroascorbate Reductases |
| title_full | A Computational Study of the Role of Secondary Metabolites for Mitigation of Acid Soil Stress in Cereals Using Dehydroascorbate and Mono-Dehydroascorbate Reductases |
| title_fullStr | A Computational Study of the Role of Secondary Metabolites for Mitigation of Acid Soil Stress in Cereals Using Dehydroascorbate and Mono-Dehydroascorbate Reductases |
| title_full_unstemmed | A Computational Study of the Role of Secondary Metabolites for Mitigation of Acid Soil Stress in Cereals Using Dehydroascorbate and Mono-Dehydroascorbate Reductases |
| title_short | A Computational Study of the Role of Secondary Metabolites for Mitigation of Acid Soil Stress in Cereals Using Dehydroascorbate and Mono-Dehydroascorbate Reductases |
| title_sort | computational study of the role of secondary metabolites for mitigation of acid soil stress in cereals using dehydroascorbate and mono dehydroascorbate reductases |
| topic | AsA-GSH cycle aluminum cereal crops DHAR electrostatic interactions manganese |
| url | https://www.mdpi.com/2076-3921/11/3/458 |
| work_keys_str_mv | AT shuvasishchoudhury acomputationalstudyoftheroleofsecondarymetabolitesformitigationofacidsoilstressincerealsusingdehydroascorbateandmonodehydroascorbatereductases AT muhammedkhairujjamanmazumder acomputationalstudyoftheroleofsecondarymetabolitesformitigationofacidsoilstressincerealsusingdehydroascorbateandmonodehydroascorbatereductases AT debojyotimoulick acomputationalstudyoftheroleofsecondarymetabolitesformitigationofacidsoilstressincerealsusingdehydroascorbateandmonodehydroascorbatereductases AT parulsharma acomputationalstudyoftheroleofsecondarymetabolitesformitigationofacidsoilstressincerealsusingdehydroascorbateandmonodehydroascorbatereductases AT sandeepkumartata acomputationalstudyoftheroleofsecondarymetabolitesformitigationofacidsoilstressincerealsusingdehydroascorbateandmonodehydroascorbatereductases AT dibakarghosh acomputationalstudyoftheroleofsecondarymetabolitesformitigationofacidsoilstressincerealsusingdehydroascorbateandmonodehydroascorbatereductases AT hayssammali acomputationalstudyoftheroleofsecondarymetabolitesformitigationofacidsoilstressincerealsusingdehydroascorbateandmonodehydroascorbatereductases AT manzerhsiddiqui acomputationalstudyoftheroleofsecondarymetabolitesformitigationofacidsoilstressincerealsusingdehydroascorbateandmonodehydroascorbatereductases AT marianbrestic acomputationalstudyoftheroleofsecondarymetabolitesformitigationofacidsoilstressincerealsusingdehydroascorbateandmonodehydroascorbatereductases AT milanskalicky acomputationalstudyoftheroleofsecondarymetabolitesformitigationofacidsoilstressincerealsusingdehydroascorbateandmonodehydroascorbatereductases AT akbarhossain acomputationalstudyoftheroleofsecondarymetabolitesformitigationofacidsoilstressincerealsusingdehydroascorbateandmonodehydroascorbatereductases AT shuvasishchoudhury computationalstudyoftheroleofsecondarymetabolitesformitigationofacidsoilstressincerealsusingdehydroascorbateandmonodehydroascorbatereductases AT muhammedkhairujjamanmazumder computationalstudyoftheroleofsecondarymetabolitesformitigationofacidsoilstressincerealsusingdehydroascorbateandmonodehydroascorbatereductases AT debojyotimoulick computationalstudyoftheroleofsecondarymetabolitesformitigationofacidsoilstressincerealsusingdehydroascorbateandmonodehydroascorbatereductases AT parulsharma computationalstudyoftheroleofsecondarymetabolitesformitigationofacidsoilstressincerealsusingdehydroascorbateandmonodehydroascorbatereductases AT sandeepkumartata computationalstudyoftheroleofsecondarymetabolitesformitigationofacidsoilstressincerealsusingdehydroascorbateandmonodehydroascorbatereductases AT dibakarghosh computationalstudyoftheroleofsecondarymetabolitesformitigationofacidsoilstressincerealsusingdehydroascorbateandmonodehydroascorbatereductases AT hayssammali computationalstudyoftheroleofsecondarymetabolitesformitigationofacidsoilstressincerealsusingdehydroascorbateandmonodehydroascorbatereductases AT manzerhsiddiqui computationalstudyoftheroleofsecondarymetabolitesformitigationofacidsoilstressincerealsusingdehydroascorbateandmonodehydroascorbatereductases AT marianbrestic computationalstudyoftheroleofsecondarymetabolitesformitigationofacidsoilstressincerealsusingdehydroascorbateandmonodehydroascorbatereductases AT milanskalicky computationalstudyoftheroleofsecondarymetabolitesformitigationofacidsoilstressincerealsusingdehydroascorbateandmonodehydroascorbatereductases AT akbarhossain computationalstudyoftheroleofsecondarymetabolitesformitigationofacidsoilstressincerealsusingdehydroascorbateandmonodehydroascorbatereductases |