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. 2025;26(9):1392-1416.
doi: 10.2174/0113892010332012241027022502.

Biochemical Screening, In-vitro and In-silico Characterization of Citrullus colocynthis Fruit Extracts: A Combined Experimental and Computation Study

Syeda Aaliya Shehzadi  1 , Muhammad Ayaz Ashraf  1 , Nusrat Shafiq  2 , Fatima Rida  2 , Aneela Javed  3 , Farhan Younas  1 , Waqar-Un-Nisa  1 , Waleed Younus  4
Affiliations

Biochemical Screening, In-vitro and In-silico Characterization of Citrullus colocynthis Fruit Extracts: A Combined Experimental and Computation Study

Syeda Aaliya Shehzadi et al. Curr Pharm Biotechnol. 2025.

Abstract

Background: Several medicinal plants are identified as therapeutic agents for the world's most deadly disease cancer. A member of the "Cucurbitaceae" family of medicinal plants, Citrullus colocynthis (C. colocynthis) has various pharmacological actions.

Aims and objectives: In the present study we have focused on the phytochemical analysis, antimicrobial, anticancer and in silico investigation of fruit extracts of C. colocynthis. The chloroform, pure ethanolic and aq. ethanolic extracts of C. colocynthis whole fruit, peel and pulp separately have been investigated.

Methods: The phytochemical analysis revealed the presence of alkaloids, flavonoids, steroids, phenols, saponins and glycosides in various parts of the fruit. Some compounds have been identified using GC-MS analysis by comparing with NIST library data. The antimicrobial activity of all extracts was checked by agar well diffusion method against five different bacterial strains such as A. baumannii, K. pneumonia, S. aureus, P. aeruginosa and E. coli. The zone of inhibition (ZOI) ranged between 11 mm to 27 mm against different strains.

Results: The polar solvent extracts (ethanolic and aq. ethanolic extract) of peel showed good sensitivity against all bacterial strains as compared to non-polar solvent (chloroform extract), which showed activity only against Staphylococcus aureus and Pseudomonas aeruginosa. The cytotoxic activity of C. colocynthis all extracts against human brain cancer cell lines (U-87) was assessed using MTT assay.

Conclusion: The % cell viability of ethanolic (ET-PL), and aq. ethanolic extract of whole fruit and pulp showed promising results. The cancerous cell line U-87 seems to be more sensitive towards polar solvents (ethanolic and aq. ethanolic) pulp extracts than peel. Further, based on in-vitro results, compounds identified in ET-PP were screened for their potential as antibacterial and anticancer agents through molecular docking and MMGBSA studies. These studies strongly supported the in-vitro study results and identified new drug candidates.

Keywords: Citrullus colocynthis; GC-MS; antibacterial activity; anticancer potential; computational study.; phytochemicals.

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