1. Anthelmintic screening of Bangladeshi medicinal plants and related phytochemicals using in vitro and in silico methods: An ethnobotanical perspective.
- Author
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Khairuzzaman, M., Hasan, Md Mehedi, Ali, Mohammad Tuhin, Mamun, Abdullah Al, Akter, Sheuly, Nasrin, Papia, Islam, Md Khirul, Nahar, Akhlak Un, Sarker, Dipto Kumer, Hamdi, Omer Abdalla Ahmed, Uddin, Shaikh Jamal, Seidel, Veronique, and Shilpi, Jamil A.
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PHYTOTHERAPY , *HYDROCARBON metabolism , *CLINICAL drug trials , *IN vitro studies , *COMPUTER simulation , *COMPUTER software , *LIGANDS (Biochemistry) , *HYDROCARBONS , *PHYTOCHEMICALS , *HELMINTHIASIS , *PLANT extracts , *NERVE tissue proteins , *SURVEYS , *BARK , *MEDICINAL plants , *DRUG development , *LEAVES , *DRUG resistance , *ANTHELMINTICS - Abstract
Infections caused by parasitic worms or helminth continue to pose a great burden on human and animal health, particularly in underdeveloped tropical and subtropical countries where they are endemic. Current anthelmintic drugs present serious limitations and the emergence of drug resistance has made it increasingly challenging to combat such infections (helminthiases). In Bangladesh, medicinal plants are often used by indigenous communities for the treatment of helminthiases. Knowledge on such plants along with screening for their anthelmintic activity has the potential to lead to the discovery of phytochemicals that could serve as novel molecular scaffolds for the development of new anthelminthic drugs. The purpose of this study was i) to conduct an ethnobotanical survey to gather data on Bangladeshi medicinal plants used in the treatment of helminthiases, ii) to test plants with the highest use values for their in vitro anthelmintic activity, and iii) to carry out in silico screening on phytochemicals present in the most active plant extract to investigate their ability to disrupt β-tubulin function in helminths. The ethnobotanical survey was conducted across three sub-districts of Bangladesh, namely Mathbaria, Phultala and Khan Jahan Ali. The in vitro screening for anthelmintic activity was performed in a motility test using adult Haemonchus contortus worms. Virtual screening using PyRx was performed on the phytochemicals reported from the most active plant, exploring their interactions with the colchicine binding site of the β-tubulin protein target (PDB ID: 1SA0). The survey respondents reported a total of 32 plants for treating helminthiases. Based on their use values, the most popular choices were Ananas comosus (L.) Merr., Azadirachta indica A.Juss., Carica papaya L., Citrus maxima (Burm.) Merr., Curcuma longa L., Momordica charantia L., Nigella sativa L. and Syzygium cumini (L.) Skeels. In vitro anthelmintic testing revealed that A. indica leaves and bark had the highest activity with LC 50 values of 16 mg/mL in both cases. Other plant extracts also exhibited good anthelmintic activity with LC 50 values ranging from 16 to 52 mg/mL, while the value for albendazole (positive control) was 8.39 mg/mL. The limonoids nimbolide and 28-deoxonimbolide showed a binding affinity of −8.9 kcal/mol, and satisfied all drug-likeness parameters. The control ligand N -deacetyl- N -(2-mercaptoacetyl)colchicine had a binding affinity of −6.9 kcal/mol. Further in silico and in vitro studies are warranted on the identified limonoids to confirm the potential of these derivatives as novel drug templates for helminthiases. The current study supports the need for an ethnobotanical survey-based approach to discover novel drug templates for helminthiases. [Display omitted] • Ethnobotanical survey for identification of medicinal plants used in helminthiasis. • Ranking of the plants on the basis of their use values identified A. comosus peel A. indica leaves and bark, C. papaya seed and C. longa rhizome as the most popular ones. • The order of the plants according to in vitro adult motility test by H. contortus revealed as A. indica , A. comosus , C. papaya and C. longa , respectively. • Virtual screening of 415 reported secondary metabolites of A. indica for colchicine binding site of β-tubulin indicated nimbolide and 28-deoxynimbolide as the best docked ligands with −8.9 kcal/mol binding energy. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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