Exploring the anticancer activities of Sulfur and magnesium oxide through integration of deep learning and fuzzy rough set analyses based on the features of Vidarabine alkaloid.

Exploring the anticancer activities of Sulfur and magnesium oxide through integration of deep learning and fuzzy rough set analyses based on the features of Vidarabine alkaloid.

Publication date: Jan 17, 2025

Drug discovery and development is a challenging and time-consuming process. Laboratory experiments conducted on Vidarabine showed IC 6. 97 ug∕mL, 25. 78 ug∕mL, and ˃ 100 ug∕mL against non-small Lung cancer (A-549), Human Melanoma (A-375), and Human epidermoid Skin carcinoma (skin/epidermis) (A-431) respectively. To address these challenges, this paper presents an Artificial Intelligence (AI) model that combines the capabilities of Deep Learning (DL) to identify potential new drug candidates, Fuzzy Rough Set (FRS) theory to determine the most important chemical compound features, Explainable Artificial Intelligence (XAI) to explain the features’ importance in the last layer, and medicinal chemistry to rediscover anticancer drugs based on natural products like Vidarabine. The proposed model aims to identify potential new drug candidates. By analyzing the results from laboratory experiments on Vidarabine, the model identifies Sulfur and magnesium oxide (MgO) as new potential anticancer agents. The proposed model selected Sulfur and MgO based on Interpreting their promising features, and further laboratory experiments were conducted to validate the model’s predictions. The results demonstrated that, while Vidarabine was inactive against the A-431 cell line (IC ˃ 100 ug∕mL), Sulfur and MgO exhibited significant anticancer activity (IC 4. 55 and 17. 29 ug/ml respectively). Sulfur displayed strong activity against A-549 and A-375 cell lines (IC 3. 06 and 1. 86 ug/ml respectively) better than Vidarabine (IC 6. 97 and 25. 78 ug/ml respectively). However, MgO showed weaker activity against these two cell lines. This paper emphasizes the importance of uncovering hidden chemical features that may not be discernible without the assistance of AI. This highlights the ability of AI to discover novel compounds with therapeutic potential, which can significantly impact the field of drug discovery. The promising anticancer activity exhibited by Sulfur and MgO warrants further preclinical studies.

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Concepts Keywords
100gml Antineoplastic Agents
Carcinoma Antineoplastic Agents
Drugs Cell Line, Tumor
Learning Cytotoxicity
Magnesium Deep Learning
Deep learning (DL)
Drugs repurpose
Fuzzy Logic
Humans
Magnesium Oxide
Magnesium Oxide
Marine natural products
Sulfur
Sulfur
Vidarabine
Vidarabine
Virtual screening

Semantics

Type Source Name
drug DRUGBANK Magnesium oxide
drug DRUGBANK Vidarabine
disease MESH Lung cancer
disease MESH Melanoma
pathway KEGG Melanoma
disease MESH carcinoma
drug DRUGBANK Tropicamide
drug DRUGBANK Coenzyme M
disease MESH infections
disease MESH encephalitis
disease MESH Herpes simplex
disease MESH virus infections
drug DRUGBANK Pegademase bovine
drug DRUGBANK Hypoxanthine
disease MESH non communicable diseases
disease MESH COVID 19 pandemic
drug DRUGBANK Spinosad
drug DRUGBANK Aluminium
drug DRUGBANK Activated charcoal
drug DRUGBANK L-Tyrosine
drug DRUGBANK Aspartame
disease MESH cancer
drug DRUGBANK Streptomycin
drug DRUGBANK Water
drug DRUGBANK Acetic acid
drug DRUGBANK Medical air
drug DRUGBANK Tromethamine
drug DRUGBANK Ethanol
pathway REACTOME Apoptosis
disease MESH necrosis
drug DRUGBANK Magnesium
drug DRUGBANK Sodium lauryl sulfate
disease MESH inflammation
pathway REACTOME G1 Phase
pathway REACTOME S Phase
pathway REACTOME M Phase
disease MESH death
drug DRUGBANK Methyldopa
drug DRUGBANK Aluminum hydroxide
drug DRUGBANK Magnesium carbonate
drug DRUGBANK Cisplatin
drug DRUGBANK Lithium carbonate
drug DRUGBANK Calcium Carbonate
drug DRUGBANK Glycine
drug DRUGBANK Sodium iodide
drug DRUGBANK Silver nitrate
drug DRUGBANK Magaldrate
drug DRUGBANK Phenol
drug DRUGBANK Halothane
drug DRUGBANK Carboplatin
drug DRUGBANK Nicotinamide
drug DRUGBANK Isoflurane
drug DRUGBANK Liothyronine
drug DRUGBANK Sodium stibogluconate
drug DRUGBANK Hydrotalcite
drug DRUGBANK Iobenguane
drug DRUGBANK Oxaliplatin
drug DRUGBANK Enflurane
drug DRUGBANK Salicylic acid
drug DRUGBANK Tiopronin
drug DRUGBANK Aminosalicylic Acid
drug DRUGBANK Diethylstilbestrol
drug DRUGBANK Nonoxynol-9
disease MESH lung diseases
drug DRUGBANK Honey
disease MESH Drug Abuse
disease MESH uncertainty
drug DRUGBANK Sunflower oil
drug DRUGBANK Usnea barbata
disease MESH hepatocellular carcinoma
pathway KEGG Hepatocellular carcinoma
pathway REACTOME Reproduction

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