In silico Prediction of Anti-plasmodial Activity of Spices: Targeting Malarial Proteases
Introduction: Malaria, a tropical disease, caused by Plasmodium is curable; still, the burden of malaria infection exists in third world countries. India, particularly among the South-East Asian region, has the maximum mortality rate. The parasites have developed resistance against antimalarial drug...
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
JCDR Research and Publications Private Limited
2019-08-01
|
| Series: | Journal of Clinical and Diagnostic Research |
| Subjects: | |
| Online Access: | https://jcdr.net/articles/PDF/13035/34534_100918_34534_CE_F(SL)_PF1(AJ_SL_SHU)_PN(SL).pdf |
| _version_ | 1818499195235991552 |
|---|---|
| author | Pragya Chaturvedi Vishakha Raina Pooran Singh Solanki Vijay Laxmi Saxena |
| author_facet | Pragya Chaturvedi Vishakha Raina Pooran Singh Solanki Vijay Laxmi Saxena |
| author_sort | Pragya Chaturvedi |
| collection | DOAJ |
| description | Introduction: Malaria, a tropical disease, caused by Plasmodium is curable; still, the burden of malaria infection exists in third world countries. India, particularly among the South-East Asian region, has the maximum mortality rate. The parasites have developed resistance against antimalarial drugs. Alternatively, plants are the most important and ancient source of the drug and spices, in particular, are being used to treat various ailments. Aim: To identify the effect of common Indian spices in targeting malarial proteases. Materials and Methods: A bioinformatics approach was used to target malarial proteases which exhibit an important role in the erythrocytic cycle of the pathogen by degrading Haemoglobin. Proteases, in particular, Falcipain and Plasmepsin were used to perform docking studies to identify potent molecule for inhibition of malarial progression. Data were collected in the form of structural files from PDB (for protein) and PubChem (for ligands). The Protein structures and ligands were prepared and molecular docking had been done to predict interactions. Results: All the eighteen compounds used in study have shown quite a good affinity with target proteins in the terms of energy (negative binding energy). However, comparatively, interactions of falcipain 2 with thymol and gingerol were almost three times lower than other ligand. Except these, energy ranges were in between 30-40 kilo Joule in negative. Strongest interactions were found in between Plasmepsin 4-piperamide and plasmepsin 2-gingerol. Also, it was found that gingerol was most potent bioactive molecule interacting with almost all proteins as predicted by docking studies. Conclusion: Plasmepsin 2 and Plasmepsin 4 with gingerol and piperamide with highest cdocker energy might indicate the potential of molecules in targeting these proteases. Also, Gingerol was found to be most potent in interacting with malarial proteases. |
| first_indexed | 2024-12-10T20:25:57Z |
| format | Article |
| id | doaj.art-95317a77c4444e6a925d730e2d551193 |
| institution | Directory Open Access Journal |
| issn | 2249-782X 0973-709X |
| language | English |
| last_indexed | 2024-12-10T20:25:57Z |
| publishDate | 2019-08-01 |
| publisher | JCDR Research and Publications Private Limited |
| record_format | Article |
| series | Journal of Clinical and Diagnostic Research |
| spelling | doaj.art-95317a77c4444e6a925d730e2d5511932022-12-22T01:34:52ZengJCDR Research and Publications Private LimitedJournal of Clinical and Diagnostic Research2249-782X0973-709X2019-08-01138KC01KC0610.7860/JCDR/2019/34534.13035In silico Prediction of Anti-plasmodial Activity of Spices: Targeting Malarial ProteasesPragya Chaturvedi0Vishakha Raina1Pooran Singh Solanki2Vijay Laxmi Saxena3Ph.D. Scholar, School of Biotechnology, Kalinga Institute of Industrial Technology University, Bhubaneshwar, Odisha, India.Associate Professor, School of Biotechnology, Kalinga Institute of Industrial Technology University, Bhubaneshwar, Odisha, India.Scientist, Department of Biotechnology, Birla Institute of Scientific Research, Jaipur, Rajasthan, India.Department of Zoology, BIFC, Dayanand Girls P.G. College, Kanpur, Uttar Pradesh, India.Introduction: Malaria, a tropical disease, caused by Plasmodium is curable; still, the burden of malaria infection exists in third world countries. India, particularly among the South-East Asian region, has the maximum mortality rate. The parasites have developed resistance against antimalarial drugs. Alternatively, plants are the most important and ancient source of the drug and spices, in particular, are being used to treat various ailments. Aim: To identify the effect of common Indian spices in targeting malarial proteases. Materials and Methods: A bioinformatics approach was used to target malarial proteases which exhibit an important role in the erythrocytic cycle of the pathogen by degrading Haemoglobin. Proteases, in particular, Falcipain and Plasmepsin were used to perform docking studies to identify potent molecule for inhibition of malarial progression. Data were collected in the form of structural files from PDB (for protein) and PubChem (for ligands). The Protein structures and ligands were prepared and molecular docking had been done to predict interactions. Results: All the eighteen compounds used in study have shown quite a good affinity with target proteins in the terms of energy (negative binding energy). However, comparatively, interactions of falcipain 2 with thymol and gingerol were almost three times lower than other ligand. Except these, energy ranges were in between 30-40 kilo Joule in negative. Strongest interactions were found in between Plasmepsin 4-piperamide and plasmepsin 2-gingerol. Also, it was found that gingerol was most potent bioactive molecule interacting with almost all proteins as predicted by docking studies. Conclusion: Plasmepsin 2 and Plasmepsin 4 with gingerol and piperamide with highest cdocker energy might indicate the potential of molecules in targeting these proteases. Also, Gingerol was found to be most potent in interacting with malarial proteases.https://jcdr.net/articles/PDF/13035/34534_100918_34534_CE_F(SL)_PF1(AJ_SL_SHU)_PN(SL).pdfbioinformaticsdockingfalcipainherbal |
| spellingShingle | Pragya Chaturvedi Vishakha Raina Pooran Singh Solanki Vijay Laxmi Saxena In silico Prediction of Anti-plasmodial Activity of Spices: Targeting Malarial Proteases Journal of Clinical and Diagnostic Research bioinformatics docking falcipain herbal |
| title | In silico Prediction of Anti-plasmodial Activity of Spices: Targeting Malarial Proteases |
| title_full | In silico Prediction of Anti-plasmodial Activity of Spices: Targeting Malarial Proteases |
| title_fullStr | In silico Prediction of Anti-plasmodial Activity of Spices: Targeting Malarial Proteases |
| title_full_unstemmed | In silico Prediction of Anti-plasmodial Activity of Spices: Targeting Malarial Proteases |
| title_short | In silico Prediction of Anti-plasmodial Activity of Spices: Targeting Malarial Proteases |
| title_sort | in silico prediction of anti plasmodial activity of spices targeting malarial proteases |
| topic | bioinformatics docking falcipain herbal |
| url | https://jcdr.net/articles/PDF/13035/34534_100918_34534_CE_F(SL)_PF1(AJ_SL_SHU)_PN(SL).pdf |
| work_keys_str_mv | AT pragyachaturvedi insilicopredictionofantiplasmodialactivityofspicestargetingmalarialproteases AT vishakharaina insilicopredictionofantiplasmodialactivityofspicestargetingmalarialproteases AT pooransinghsolanki insilicopredictionofantiplasmodialactivityofspicestargetingmalarialproteases AT vijaylaxmisaxena insilicopredictionofantiplasmodialactivityofspicestargetingmalarialproteases |