Natural AI-based drug designing by modification of ascorbic acid and curcumin to combat buprofezin toxicity by using molecular dynamics study
Abstract Buprofezin, a widely employed insecticide in agricultural practices, has elicited significant apprehension due to its prospective deleterious effects on non-target organisms and ecological systems. Its enduring presence in terrestrial and aquatic environments presents potential hazards to h...
Saved in:
| Main Authors: | , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2024-11-01
|
| Series: | Scientific Reports |
| Subjects: | |
| Online Access: | https://doi.org/10.1038/s41598-024-79275-5 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1850163029121957888 |
|---|---|
| author | Haleema Sadia Irfan Zia Qureshi Muhammad Naveed Tariq Aziz Metab Alharbi Abdullah F. Alasmari Thamer H. Albekairi |
| author_facet | Haleema Sadia Irfan Zia Qureshi Muhammad Naveed Tariq Aziz Metab Alharbi Abdullah F. Alasmari Thamer H. Albekairi |
| author_sort | Haleema Sadia |
| collection | DOAJ |
| description | Abstract Buprofezin, a widely employed insecticide in agricultural practices, has elicited significant apprehension due to its prospective deleterious effects on non-target organisms and ecological systems. Its enduring presence in terrestrial and aquatic environments presents potential hazards to human health and biodiversity, thereby necessitating the investigation of safer alternatives or strategies for mitigation. The research focuses on five principal receptors: CAT (Catalase), IL-1B (Interleukin-1 Beta), IL-6 (Interleukin-6), TNF-alpha (Tumor Necrosis Factor-alpha), and SOD (Superoxide Dismutase). These receptors are integral to the processes of inflammation, oxidative stress, and immune responses, rendering them critical for comprehending the biochemical pathways affected by toxic substances and the potential for protective interventions. The investigation employed WADDAICA (Webserver-Aided Drug Design by Artificial Intelligence) to formulate AI-driven pharmaceuticals, complemented by ADME (Absorption, Distribution, Metabolism, Excretion) evaluations, Molecular Dynamics (MD) simulations, as well as MMGBSA and MMPBSA methodologies to examine the stability and interactions of the compounds with the designated receptors. Docking experiments disclosed that the interaction of CAT with the ascorbic acid AI-derived drug demonstrated a binding energy of -7.1 kcal/mol, signifying a robust interaction, while the complex of IL-1B with the curcumin AI-derived drug exhibited a binding energy of -7.3 kcal/mol. The ADME analysis revealed favorable gastrointestinal absorption and aqueous solubility for both compounds. Furthermore, the drug-likeness metrics were deemed satisfactory, with no breaches of Lipinski’s rule of five, suggesting promising potential for subsequent advancement as therapeutic agents. |
| format | Article |
| id | doaj-art-779d055f85fe47678115afc497bf189e |
| institution | OA Journals |
| issn | 2045-2322 |
| language | English |
| publishDate | 2024-11-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj-art-779d055f85fe47678115afc497bf189e2025-08-20T02:22:24ZengNature PortfolioScientific Reports2045-23222024-11-0114112210.1038/s41598-024-79275-5Natural AI-based drug designing by modification of ascorbic acid and curcumin to combat buprofezin toxicity by using molecular dynamics studyHaleema Sadia0Irfan Zia Qureshi1Muhammad Naveed2Tariq Aziz3Metab Alharbi4Abdullah F. Alasmari5Thamer H. Albekairi6Laboratory of Animal and Human Physiology, Department of Zoology, Quaid-i-Azam UniversityLaboratory of Animal and Human Physiology, Department of Zoology, Quaid-i-Azam UniversityDepartment of Biotechnology, Faculty of Science and Technology, University of Central PunjabLaboratory of Animal Health Food Hygiene and Quality, University of IoanninaDepartment of Pharmacology and Toxicology College of Pharmacy, King Saud UniversityDepartment of Pharmacology and Toxicology College of Pharmacy, King Saud UniversityDepartment of Pharmacology and Toxicology College of Pharmacy, King Saud UniversityAbstract Buprofezin, a widely employed insecticide in agricultural practices, has elicited significant apprehension due to its prospective deleterious effects on non-target organisms and ecological systems. Its enduring presence in terrestrial and aquatic environments presents potential hazards to human health and biodiversity, thereby necessitating the investigation of safer alternatives or strategies for mitigation. The research focuses on five principal receptors: CAT (Catalase), IL-1B (Interleukin-1 Beta), IL-6 (Interleukin-6), TNF-alpha (Tumor Necrosis Factor-alpha), and SOD (Superoxide Dismutase). These receptors are integral to the processes of inflammation, oxidative stress, and immune responses, rendering them critical for comprehending the biochemical pathways affected by toxic substances and the potential for protective interventions. The investigation employed WADDAICA (Webserver-Aided Drug Design by Artificial Intelligence) to formulate AI-driven pharmaceuticals, complemented by ADME (Absorption, Distribution, Metabolism, Excretion) evaluations, Molecular Dynamics (MD) simulations, as well as MMGBSA and MMPBSA methodologies to examine the stability and interactions of the compounds with the designated receptors. Docking experiments disclosed that the interaction of CAT with the ascorbic acid AI-derived drug demonstrated a binding energy of -7.1 kcal/mol, signifying a robust interaction, while the complex of IL-1B with the curcumin AI-derived drug exhibited a binding energy of -7.3 kcal/mol. The ADME analysis revealed favorable gastrointestinal absorption and aqueous solubility for both compounds. Furthermore, the drug-likeness metrics were deemed satisfactory, with no breaches of Lipinski’s rule of five, suggesting promising potential for subsequent advancement as therapeutic agents.https://doi.org/10.1038/s41598-024-79275-5BuprofezinCAT (catalase)IL-1B (Interleukin-1 Beta)AI-based drugAscorbic acidCurcumin |
| spellingShingle | Haleema Sadia Irfan Zia Qureshi Muhammad Naveed Tariq Aziz Metab Alharbi Abdullah F. Alasmari Thamer H. Albekairi Natural AI-based drug designing by modification of ascorbic acid and curcumin to combat buprofezin toxicity by using molecular dynamics study Scientific Reports Buprofezin CAT (catalase) IL-1B (Interleukin-1 Beta) AI-based drug Ascorbic acid Curcumin |
| title | Natural AI-based drug designing by modification of ascorbic acid and curcumin to combat buprofezin toxicity by using molecular dynamics study |
| title_full | Natural AI-based drug designing by modification of ascorbic acid and curcumin to combat buprofezin toxicity by using molecular dynamics study |
| title_fullStr | Natural AI-based drug designing by modification of ascorbic acid and curcumin to combat buprofezin toxicity by using molecular dynamics study |
| title_full_unstemmed | Natural AI-based drug designing by modification of ascorbic acid and curcumin to combat buprofezin toxicity by using molecular dynamics study |
| title_short | Natural AI-based drug designing by modification of ascorbic acid and curcumin to combat buprofezin toxicity by using molecular dynamics study |
| title_sort | natural ai based drug designing by modification of ascorbic acid and curcumin to combat buprofezin toxicity by using molecular dynamics study |
| topic | Buprofezin CAT (catalase) IL-1B (Interleukin-1 Beta) AI-based drug Ascorbic acid Curcumin |
| url | https://doi.org/10.1038/s41598-024-79275-5 |
| work_keys_str_mv | AT haleemasadia naturalaibaseddrugdesigningbymodificationofascorbicacidandcurcumintocombatbuprofezintoxicitybyusingmoleculardynamicsstudy AT irfanziaqureshi naturalaibaseddrugdesigningbymodificationofascorbicacidandcurcumintocombatbuprofezintoxicitybyusingmoleculardynamicsstudy AT muhammadnaveed naturalaibaseddrugdesigningbymodificationofascorbicacidandcurcumintocombatbuprofezintoxicitybyusingmoleculardynamicsstudy AT tariqaziz naturalaibaseddrugdesigningbymodificationofascorbicacidandcurcumintocombatbuprofezintoxicitybyusingmoleculardynamicsstudy AT metabalharbi naturalaibaseddrugdesigningbymodificationofascorbicacidandcurcumintocombatbuprofezintoxicitybyusingmoleculardynamicsstudy AT abdullahfalasmari naturalaibaseddrugdesigningbymodificationofascorbicacidandcurcumintocombatbuprofezintoxicitybyusingmoleculardynamicsstudy AT thamerhalbekairi naturalaibaseddrugdesigningbymodificationofascorbicacidandcurcumintocombatbuprofezintoxicitybyusingmoleculardynamicsstudy |