Flavonoids from subsp. with leishmanicidal activity: computational and experimental evidence.

Abdur Rauf, Umer Rashid, Abdullah Muhammad Shbeer, Mohammed Al-Ghorbani, Naveed Muhammad, Anees Ahmed Khalil, Humaira Naz, Rohit Sharma, Giovanni Ribaudo

Journal: Natural product research 2024;38(18):3282-3287

PMID: 37357619

Abstract

subsp. is a valuable medicinal plant as its parts and extracts found application for treating diarrhea, fever, liver disorders, asthma, and inflammation. In this study, we report the leishmanicidal activity of sakuranetin, spinacetin, and patuletin extracted from . The tested compounds revealed a strong anti-leishmanial activity against showing IC values of 7.98 ± 0.16 µM, 9.23 ± 0.23 µM 11.09 ± 0.87 µM for sakuranetin, spinacetin, and patuletin, respectively. Moreover, to explore the potential mechanism(s) by which the compounds may act, computational docking studies were performed against dihydrofolate reductase and pteridine reductase, showing that the flavonoids could target these two key enzymes to exploit their leishmanicidal activity. In accordance with results, patuletin was highlighted as the most promising compound of the set, and binding energy values of -6.72 and -6.74 kcal/mol were computed for the two proteins, respectively.

Address: Department of Chemistry, University of Swabi, Swabi, Khyber Pakhtunkhwa, Pakistan.; Department of Chemistry, COMSATS University Islamabad, Abbottabad Campus, Abbottabad, Pakistan.; Department of Surgery, Faculty of Medicine, Jazan University, Jazan, Saudi Arabia.; Department of Chemistry, Faculty of Science and Arts, Ulla, Taibah University, Medina, Saudi Arabia.; Department of Pharmacy, Abdul Wali Khan University, Mardan, Khyber Pakhtunkhwa, Pakistan.; University Institute of Diet and Nutritional Sciences, Faculty of Allied Health Sciences, The University of Lahore, Lahore, Pakistan.; Department of Biotechnology, Shaheed Benazir Bhutto Women University Peshawar, Peshawar, Khyber Pakhtunkhwa, Pakistan.; Department of Rasa Shastra and Bhaishajya Kalpana, Faculty of Ayurveda, Institute of Medical Sciences, Banaras Hindu University, Varanasi, Uttar Pradesh, India.; Department of Molecular and Translational Medicine, University of Brescia, Brescia, Italy.

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