Computational screening and in vitro antifungal activity of ailanthus excelsa plant chloroform extract
نویسندگان
1 Department of Pharmaceutics, KL College of Pharmacy, Koneru Lakshmaiah Education Foundation (Deemed to be University), Guntur Andhra Pradesh, India
2 Chaitanya Deemed to be University, Chilkur Balaji Temple Road, Himayatnagar, P. O. Box: 500075, Telangana, India.
3 Department of Pharmacology, MB School of Pharmaceutical Sciences, Mohan Babu University, A Rangam Peta, Tirupati, P. O. Box: 517102, Andhra Pradesh, India.
4 Indian collaborations, School of Pharmacy, ITM University, Gwalior Madhya Pradesh, India
5 Department of Pharmaceutics, Malla Reddy Institute of Pharmaceutical Sciences, Malla Reddy Vishwavidyapeeth, Near Kompally, Secunderabad, P. O. Box: 500100, Telangana, India.
6 Department of Pharmacognosy, Vaagdevi Pharmacy College, Bollikunta, Warangal, P. O. Box: 506005, Telangana, India.
7 Department of Analytical Chemistry, Elixir Medical Corporation, 920 N McCarthy Blvd100, Milpitas, California, United States
8 Teerthanker Mahaveer College of Pharmacy, Teerthanker Mahaveer University, Moradabad, Uttar Pradesh, India.
doi
10.22034/crl.2026.576121.1791چکیده
The present study evaluated the antifungal potential of Ailanthus excelsa using an integrated strategy comprising phytochemical assessment, molecular docking, in silico ADMET profiling, and in vitro antifungal validation. The chloroform extract was prepared using Soxhlet extraction and subjected to physicochemical evaluation. Preliminary phytochemical screening revealed the presence of phenolics, flavonoids, alkaloids, tannins, and saponins, indicating their rich bioactive potential. Molecular docking was performed against nitric reductase from the denitrifying fungus Fusarium oxysporum (PDB ID: 2ROM). Among the screened phytochemicals, rutin exhibited the highest binding affinity (−11.5 kcal/mol), followed by quercetin-3-O-rhamnoside (−10.8 kcal/mol), ailanthone (−10.4 kcal/mol), dehydrodianthrone (−9.5 kcal/mol), and kaempferol-3-rutinoside (−9.3 kcal/mol). These values were comparable to the native ligand NL-2ROM (−11.0 kcal/mol) and markedly superior to fluconazole (−7.3 kcal/mol). Key interactions involved stable hydrogen bonding and hydrophobic contact with active-site residues, including CYS352, HIS350, PHE345, MET244, and ALA239. The ADMET analysis indicated favorable absorption characteristics, acceptable toxicity profiles, and manageable environmental risks for several compounds. In vitro antifungal activity, assessed using the food poisoning method, showed dose-dependent inhibition against Fusarium falciforme, Fusarium oxysporum, and Penicillium citrinum. Fungal growth was significantly reduced with increasing extract concentration, fluconazole produced complete inhibition, and 30% ethanol showed activity. Overall, the strong agreement between the computational predictions and experimental outcomes highlights Ailanthus excelsa as a promising natural source of antifungal agents.
