Unveiling Calotropis procera’s promising wound healing secrets by QSAR, molecular docking, DFT and ADMET profiling
Abstract This research work comprises the computational analysis of natural compounds from Calotropis procera analyzed on the basis of their wound healing properties. 3D Quantitative structure activity relationship (QSAR) models were generated with statistical validation which was followed by leadin...
Saved in:
| Main Authors: | , , , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2025-07-01
|
| Series: | Scientific Reports |
| Subjects: | |
| Online Access: | https://doi.org/10.1038/s41598-025-06822-z |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1849400026108788736 |
|---|---|
| author | Maryam Rashid Neha Sajjad Nusrat Shafiq Shagufta Parveen Erum Chaudhry Rashid Ahmed Khan Pravin Badhe Mohammed H. AL Mughram Musaab Dauelbait Mohammed Bourhia |
| author_facet | Maryam Rashid Neha Sajjad Nusrat Shafiq Shagufta Parveen Erum Chaudhry Rashid Ahmed Khan Pravin Badhe Mohammed H. AL Mughram Musaab Dauelbait Mohammed Bourhia |
| author_sort | Maryam Rashid |
| collection | DOAJ |
| description | Abstract This research work comprises the computational analysis of natural compounds from Calotropis procera analyzed on the basis of their wound healing properties. 3D Quantitative structure activity relationship (QSAR) models were generated with statistical validation which was followed by leading compound candidates. This analytical technique was carried out for the evaluation of active compounds by correlation of structural parameters. Previously isolated natural compounds were selected on the basis of their in-vivo and in-vitro studies. After 3D-QSAR analysis, molecular docking procedure was performed on the active compounds against wound healing proteins (PDB: 6SMA, 5A8Y) and their binding scores were analyzed for the evaluation of binding interaction of Protein–Ligand complexes. Comparative analysis was also carried out by comparing the docking results of natural compounds and FDA approved antibiotics Cephalexin, Dicloxacillin, and Levofloxacin. After docking, Re-docking was also performed as an additional cross analysis technique for validation of the docking results. DFT study was carried out to reveal molecular activity by evaluation of quantum molecular properties. Hence, results revealed that Stigmasterol (12) is hit compound with better results than standard drugs Cephalexin and Levofloxacin. These derived results in this study provide significant information for wound healer drug-designing by using Stigmtasterol as natural compound having better wound healing property. The analysis suggested that the proposed hit compound exhibits the potential drug attribute, which indicates the suitability for future investigation to help treat the serious wounds or injuries. |
| format | Article |
| id | doaj-art-366ea78f422e44a9928cc951fe8d53d2 |
| institution | Kabale University |
| issn | 2045-2322 |
| language | English |
| publishDate | 2025-07-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj-art-366ea78f422e44a9928cc951fe8d53d22025-08-20T03:38:12ZengNature PortfolioScientific Reports2045-23222025-07-0115111610.1038/s41598-025-06822-zUnveiling Calotropis procera’s promising wound healing secrets by QSAR, molecular docking, DFT and ADMET profilingMaryam Rashid0Neha Sajjad1Nusrat Shafiq2Shagufta Parveen3Erum Chaudhry4Rashid Ahmed Khan5Pravin Badhe6Mohammed H. AL Mughram7Musaab Dauelbait8Mohammed Bourhia9Synthetic and Natural Product Drug Discovery Laboratory, Department of Chemistry, Government College Women UniversitySynthetic and Natural Product Drug Discovery Laboratory, Department of Chemistry, Government College Women UniversitySynthetic and Natural Product Drug Discovery Laboratory, Department of Chemistry, Government College Women UniversitySynthetic and Natural Product Drug Discovery Laboratory, Department of Chemistry, Government College Women UniversitySynthetic and Natural Product Drug Discovery Laboratory, Department of Chemistry, Government College Women UniversityNuclear Institute for Agriculture and Biology (NIAB)Swalife Biotech Ltd Unit 3D North Point HouseDepartment of Pharmaceutical Chemistry, College of Pharmacy, King Khalid UniversityUniversity of Bahr el GhazalLaboratory of Biotechnology and Natural Resources Valorization, Faculty of Sciences, Ibn Zohr UniversityAbstract This research work comprises the computational analysis of natural compounds from Calotropis procera analyzed on the basis of their wound healing properties. 3D Quantitative structure activity relationship (QSAR) models were generated with statistical validation which was followed by leading compound candidates. This analytical technique was carried out for the evaluation of active compounds by correlation of structural parameters. Previously isolated natural compounds were selected on the basis of their in-vivo and in-vitro studies. After 3D-QSAR analysis, molecular docking procedure was performed on the active compounds against wound healing proteins (PDB: 6SMA, 5A8Y) and their binding scores were analyzed for the evaluation of binding interaction of Protein–Ligand complexes. Comparative analysis was also carried out by comparing the docking results of natural compounds and FDA approved antibiotics Cephalexin, Dicloxacillin, and Levofloxacin. After docking, Re-docking was also performed as an additional cross analysis technique for validation of the docking results. DFT study was carried out to reveal molecular activity by evaluation of quantum molecular properties. Hence, results revealed that Stigmasterol (12) is hit compound with better results than standard drugs Cephalexin and Levofloxacin. These derived results in this study provide significant information for wound healer drug-designing by using Stigmtasterol as natural compound having better wound healing property. The analysis suggested that the proposed hit compound exhibits the potential drug attribute, which indicates the suitability for future investigation to help treat the serious wounds or injuries.https://doi.org/10.1038/s41598-025-06822-zCephalexinDicloxacillinFactor-α (TNF-α)LevofloxacinStigmasterol |
| spellingShingle | Maryam Rashid Neha Sajjad Nusrat Shafiq Shagufta Parveen Erum Chaudhry Rashid Ahmed Khan Pravin Badhe Mohammed H. AL Mughram Musaab Dauelbait Mohammed Bourhia Unveiling Calotropis procera’s promising wound healing secrets by QSAR, molecular docking, DFT and ADMET profiling Scientific Reports Cephalexin Dicloxacillin Factor-α (TNF-α) Levofloxacin Stigmasterol |
| title | Unveiling Calotropis procera’s promising wound healing secrets by QSAR, molecular docking, DFT and ADMET profiling |
| title_full | Unveiling Calotropis procera’s promising wound healing secrets by QSAR, molecular docking, DFT and ADMET profiling |
| title_fullStr | Unveiling Calotropis procera’s promising wound healing secrets by QSAR, molecular docking, DFT and ADMET profiling |
| title_full_unstemmed | Unveiling Calotropis procera’s promising wound healing secrets by QSAR, molecular docking, DFT and ADMET profiling |
| title_short | Unveiling Calotropis procera’s promising wound healing secrets by QSAR, molecular docking, DFT and ADMET profiling |
| title_sort | unveiling calotropis procera s promising wound healing secrets by qsar molecular docking dft and admet profiling |
| topic | Cephalexin Dicloxacillin Factor-α (TNF-α) Levofloxacin Stigmasterol |
| url | https://doi.org/10.1038/s41598-025-06822-z |
| work_keys_str_mv | AT maryamrashid unveilingcalotropisproceraspromisingwoundhealingsecretsbyqsarmoleculardockingdftandadmetprofiling AT nehasajjad unveilingcalotropisproceraspromisingwoundhealingsecretsbyqsarmoleculardockingdftandadmetprofiling AT nusratshafiq unveilingcalotropisproceraspromisingwoundhealingsecretsbyqsarmoleculardockingdftandadmetprofiling AT shaguftaparveen unveilingcalotropisproceraspromisingwoundhealingsecretsbyqsarmoleculardockingdftandadmetprofiling AT erumchaudhry unveilingcalotropisproceraspromisingwoundhealingsecretsbyqsarmoleculardockingdftandadmetprofiling AT rashidahmedkhan unveilingcalotropisproceraspromisingwoundhealingsecretsbyqsarmoleculardockingdftandadmetprofiling AT pravinbadhe unveilingcalotropisproceraspromisingwoundhealingsecretsbyqsarmoleculardockingdftandadmetprofiling AT mohammedhalmughram unveilingcalotropisproceraspromisingwoundhealingsecretsbyqsarmoleculardockingdftandadmetprofiling AT musaabdauelbait unveilingcalotropisproceraspromisingwoundhealingsecretsbyqsarmoleculardockingdftandadmetprofiling AT mohammedbourhia unveilingcalotropisproceraspromisingwoundhealingsecretsbyqsarmoleculardockingdftandadmetprofiling |