In silico Screening and in vitro Cytotoxicity Study of Achyranthes aspera Phytochemicals Against Oral Cancer: A Possible Step towards the Development of Anti-cancer Agents

Author:

Israr Juveriya12,Khan Mohsin Ali3,Misra Sankalp1,Gupta Divya14,Singh Nootan1,Ahmad Rumana5,Siddiqui Sahabjada2

Affiliation:

1. Faculty of Biosciences, Institute of Biosciences and Technology, Shri Ramswaroop Memorial University, Lucknow-Deva Road, Barabanki, India

2. Department of Biotechnology, Era University, Lucknow, India

3. Research and Development Unit, Era’s Lucknow Medical College and Hospital, Era University, Lucknow, India

4. Division of Endocrinology and Metabolism, Department of Medicine, University of Pittsburgh, PA, United States

5. Department of Biochemistry, Era’s Lucknow Medical College and Hospital, Era University, Lucknow, India

Abstract

Background: Oral cancer poses a significant threat to public health worldwide. In addition, because many chemotherapy treatments have negative side effects, natural herbs may be beneficial for oral cancer therapy. Achyranthes aspera (AA), a potential medicinal herb, exerts various pharmacological and biochemical activities. Objective: The present study aimed to predict the anti-oral cancer potential of AA using in silico tools and cell death by in vitro testing. Methods: A total of fourteen bioactive constituents from AA herb were selected using phytochemical databases. The toxicity of AA herb extract was analysed through MTT assay against oral carcinoma A253 cell line. The binding activities of the phytocomponents against serine/ threonine-specific protein kinases isoforms, namely Akt1 (PDB ID: 3qkk) and Akt2 (PDB ID: 2jdo) proteins, were analysed using Discovery Studio 2021 and PyRx docking software. Results: Cell viability data revealed that AA extract decreased the viability and reduced the number of live cells of the oral carcinoma A253 cell line in a dose-dependent manner. The halfmaximal concentration (IC50) value of AA was assessed as 204.74 μg/ml. Based on binding affinity, saponin C (-CDOCKER energy = -77.9862), oleanolic acid (-CDOCKER energy = - 49.4349), spinasterol (-CDOCKER energy = -38.1246), 36,47-dihydroxyhenpentacontan-4-one (-CDOCKER energy = -32.4386), and 20-hydroxyecdysone (-CDOCKER energy = -31.9138) were identified as the best compounds against Akt1, while, compounds saponin C (-CDOCKER energy = -134.412), oleanolic acid (-CDOCKER energy = -90.0846), spinasterol (-CDOCKER energy = -78.3213), 20-hydroxyecdysone (-CDOCKER energy = -80.1049), and ecdysone (- CDOCKER energy = -73.3885) were identified as Akt2 inhibitors. These top compounds fulfilled drug score values, pharmacokinetic and physicochemical characteristics, and druglikeness parameters. Conclusion: The present findings reveal that the lead phytomolecules of AA could be effective and developed as a prospective drug against oral cancer.

Publisher

Bentham Science Publishers Ltd.

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