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

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 half-maximal concentration (IC50) value of AA was assessed as 204.74 mu g/ml. Based on binding affinity, saponin C (-CDOCKER energy = -77.9862 Kcal/mol), oleanolic acid (-CDOCKER energy = -49.4349 Kcal/mol), spinasterol (-CDOCKER energy = -38.1246 Kcal/mol), 36,47-dihydroxyhenpentacontan-4-one (-CDOCKER energy = -32.4386 Kcal/mol), and 20-hydroxyecdysone (-CDOCKER energy = -31.9138 Kcal/mol) were identified as the best compounds against Akt1, while, compounds saponin C (-CDOCKER energy = -134.412 Kcal/mol), oleanolic acid (-CDOCKER energy = -90.0846 Kcal/mol), spinasterol (-CDOCKER energy = -78.3213 Kcal/mol), 20-hydroxyecdysone (-CDOCKER energy = -80.1049 Kcal/mol), and ecdysone (-CDOCKER energy = -73.3885 Kcal/mol) were identified as Akt2 inhibitors. These top compounds fulfilled drug score values, pharmacokinetic and physicochemical characteristics, and drug-likeness parameters. Conclusion The present findings reveal that the lead phytomolecules of AA could be effective and developed as a prospective drug against oral cancer.