Computational investigation of turmeric phytochemicals targeting PTR1 enzyme of Leishmania species
In this study, we used in silico techniques to identify available parasite treatments, representing a promising therapeutic avenue. Building upon our computational initiatives aimed at discovering natural inhibitors for various target enzymes from parasites causing neglected tropical diseases (NTDs)...
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| Language: | English |
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Elsevier
2024-03-01
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| Series: | Heliyon |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2405844024039380 |
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| author | Wasia Ullah Wen-Feng Wu Nosheen Malak Nasreen Nasreen Ayman A. Swelum Liliana Aguilar Marcelino Sadaf Niaz Adil Khan Mourad Ben Said Chien-Chin Chen |
| author_facet | Wasia Ullah Wen-Feng Wu Nosheen Malak Nasreen Nasreen Ayman A. Swelum Liliana Aguilar Marcelino Sadaf Niaz Adil Khan Mourad Ben Said Chien-Chin Chen |
| author_sort | Wasia Ullah |
| collection | DOAJ |
| description | In this study, we used in silico techniques to identify available parasite treatments, representing a promising therapeutic avenue. Building upon our computational initiatives aimed at discovering natural inhibitors for various target enzymes from parasites causing neglected tropical diseases (NTDs), we present novel findings on three turmeric-derived phytochemicals as inhibitors of Leishmania pteridine reductase I (PTR1) through in silico methodologies. PTR1, a crucial enzyme in the unique folate metabolism of trypanosomatid parasites, holds established therapeutic significance. Employing MOE software, a molecular docking analysis assesses the efficacy of turmeric phytochemicals against Leishmania PTR1. Validation of the docking protocol is confirmed with an RMSD value of 2. Post-docking, compounds displaying notable interactions with critical residues and binding affinities ranging between −6 and −8 kcal/mol are selected for interaction pattern exploration. Testing twelve turmeric phytochemicals, including curcumin, zingiberene, curcumol, curcumenol, eugenol, bisdemethoxycurcumin, tetrahydrocurcumin, tryethylcurcumin, turmerones, turmerin, demethoxycurcumin, and turmeronols, revealed binding affinities ranging from −5.5 to −8 kcal/mol. Notably, curcumin, demethoxycurcumin, and bisdemethoxycurcumin exhibit binding affinities within −6.5 to −8 kcal/mol and establish substantial interactions with catalytic residues. These phytochemicals hold promise as lead structures for rational drug design targeting Leishmania spp. PTR in future applications. This work underscores the potential of these identified phytochemicals in the development of more effective inhibitors, demonstrating their relevance in addressing neglected tropical diseases caused by parasites. |
| first_indexed | 2024-04-24T13:48:29Z |
| format | Article |
| id | doaj.art-ad05194963ae430598967fe813936d5f |
| institution | Directory Open Access Journal |
| issn | 2405-8440 |
| language | English |
| last_indexed | 2024-04-24T13:48:29Z |
| publishDate | 2024-03-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Heliyon |
| spelling | doaj.art-ad05194963ae430598967fe813936d5f2024-04-04T05:06:18ZengElsevierHeliyon2405-84402024-03-01106e27907Computational investigation of turmeric phytochemicals targeting PTR1 enzyme of Leishmania speciesWasia Ullah0Wen-Feng Wu1Nosheen Malak2Nasreen Nasreen3Ayman A. Swelum4Liliana Aguilar Marcelino5Sadaf Niaz6Adil Khan7Mourad Ben Said8Chien-Chin Chen9Department of Zoology, Abdul Wali Khan University Mardan, Mardan, 23200, PakistanDepartment of Radiology, Ditmanson Medical Foundation Chia-Yi Christian Hospital, Chiayi, 600, TaiwanDepartment of Zoology, Abdul Wali Khan University Mardan, Mardan, 23200, PakistanDepartment of Zoology, Abdul Wali Khan University Mardan, Mardan, 23200, PakistanDepartment of Animal Production, College of Food and Agriculture Sciences, King Saud University, Riyadh, 1451, Saudi ArabiaNational Center for Disciplinary Research in Animal Health and Safety (INIFAP), Km 11 Federal Road Cuernavaca-Cuautla, 62550, Jiutepec, Morelos, MexicoDepartment of Zoology, Abdul Wali Khan University Mardan, Mardan, 23200, PakistanDepartment of Zoology, Bacha Khan University Charsadda, Charsadda, 24420, Pakistan; Department of Biology, Mount Allison University, Sackville, E4L 1G7, New Brunswick, Canada; Corresponding author. Department of Zoology, Bacha Khan University Charsadda, Charsadda, 24420, Pakistan.Laboratory of Microbiology, National School of Veterinary Medicine of Sidi Thabet, University of Manouba, Manouba, 2010, Tunisia; Department of Basic Sciences, Higher Institute of Biotechnology of Sidi Thabet, University of Manouba, Manouba, 2010, Tunisia; Corresponding author. Laboratory of Microbiology, National School of Veterinary Medicine of Sidi Thabet, University of Manouba, Manouba, 2010, Tunisia.Department of Biotechnology and Bioindustry Sciences, College of Bioscience and Biotechnology, National Cheng Kung University, Tainan, 701, Taiwan; Department of Pathology, Ditmanson Medical Foundation Chia-Yi Christian Hospital, Chiayi, 600, Taiwan; Department of Cosmetic Science, Chia Nan University of Pharmacy and Science, Tainan, 717, Taiwan; Ph.D. Program in Translational Medicine, Rong Hsing Research Center for Translational Medicine, National Chung Hsing University, Taichung, 40227, TaiwanIn this study, we used in silico techniques to identify available parasite treatments, representing a promising therapeutic avenue. Building upon our computational initiatives aimed at discovering natural inhibitors for various target enzymes from parasites causing neglected tropical diseases (NTDs), we present novel findings on three turmeric-derived phytochemicals as inhibitors of Leishmania pteridine reductase I (PTR1) through in silico methodologies. PTR1, a crucial enzyme in the unique folate metabolism of trypanosomatid parasites, holds established therapeutic significance. Employing MOE software, a molecular docking analysis assesses the efficacy of turmeric phytochemicals against Leishmania PTR1. Validation of the docking protocol is confirmed with an RMSD value of 2. Post-docking, compounds displaying notable interactions with critical residues and binding affinities ranging between −6 and −8 kcal/mol are selected for interaction pattern exploration. Testing twelve turmeric phytochemicals, including curcumin, zingiberene, curcumol, curcumenol, eugenol, bisdemethoxycurcumin, tetrahydrocurcumin, tryethylcurcumin, turmerones, turmerin, demethoxycurcumin, and turmeronols, revealed binding affinities ranging from −5.5 to −8 kcal/mol. Notably, curcumin, demethoxycurcumin, and bisdemethoxycurcumin exhibit binding affinities within −6.5 to −8 kcal/mol and establish substantial interactions with catalytic residues. These phytochemicals hold promise as lead structures for rational drug design targeting Leishmania spp. PTR in future applications. This work underscores the potential of these identified phytochemicals in the development of more effective inhibitors, demonstrating their relevance in addressing neglected tropical diseases caused by parasites.http://www.sciencedirect.com/science/article/pii/S2405844024039380In silico techniquesParasite treatmentsNeglected tropical diseasesTurmeric-derived phytochemicalsLeishmania pteridine reductase I (PTR1)Molecular docking analysis |
| spellingShingle | Wasia Ullah Wen-Feng Wu Nosheen Malak Nasreen Nasreen Ayman A. Swelum Liliana Aguilar Marcelino Sadaf Niaz Adil Khan Mourad Ben Said Chien-Chin Chen Computational investigation of turmeric phytochemicals targeting PTR1 enzyme of Leishmania species Heliyon In silico techniques Parasite treatments Neglected tropical diseases Turmeric-derived phytochemicals Leishmania pteridine reductase I (PTR1) Molecular docking analysis |
| title | Computational investigation of turmeric phytochemicals targeting PTR1 enzyme of Leishmania species |
| title_full | Computational investigation of turmeric phytochemicals targeting PTR1 enzyme of Leishmania species |
| title_fullStr | Computational investigation of turmeric phytochemicals targeting PTR1 enzyme of Leishmania species |
| title_full_unstemmed | Computational investigation of turmeric phytochemicals targeting PTR1 enzyme of Leishmania species |
| title_short | Computational investigation of turmeric phytochemicals targeting PTR1 enzyme of Leishmania species |
| title_sort | computational investigation of turmeric phytochemicals targeting ptr1 enzyme of leishmania species |
| topic | In silico techniques Parasite treatments Neglected tropical diseases Turmeric-derived phytochemicals Leishmania pteridine reductase I (PTR1) Molecular docking analysis |
| url | http://www.sciencedirect.com/science/article/pii/S2405844024039380 |
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