title: In silico assay development for screening of tetracyclic triterpenoids as anticancer agents against human breast cancer cell line MCF7.
abstract: Experimental activity of a compound on cancer cell line/target is mostly analyzed in the form of percentage inhibition at different concentration gradient and time of incubation. In this study a statistical model has been developed referred as in silico assay using support vector regression model, which can act with change in concentration gradient and time of incubation. This model is a function of concentration gradient, treatment hour and independent components; which calculate the percentage inhibition in combination of above three components. This model is designed to screen tetracyclic triterpenoids active against human breast cancer cell line MCF7. The model has been statistically validated, checked for applicability domain and predicted results were reconfirmed by MTT assay, for example Oenotheranstrol derivatives, OenA & B. Computational SAR, target and docking studies were performed to understand the cytotoxic mechanism of action of Oenotheranstrol compounds. The proposed in silico assay model will work for specific chemical family for which it will be optimized. This model can be used to analyze growth kinetics pattern on different human cancer cell lines for designed compounds.
authors.affiliation: Metabolic and Structural Biology Department, CSIR-Central Institute of Medicinal and Aromatic Plants, Lucknow, Uttar Pradesh, India.
authors.forename: Om
authors.initials: O
authors.lastname: Prakash
authors.affiliation: Process Chemistry & Chemical Engineering Department, CSIR-Central Institute of Medicinal and Aromatic Plants, Lucknow, Uttar Pradesh, India.
authors.forename: Ateeque
authors.initials: A
authors.lastname: Ahmad
authors.affiliation: In-vitro Toxicology Division, CSIR-Indian Institute of Toxicology Research, Lucknow, Uttar Pradesh, India.
authors.forename: Vinay Kumar
authors.initials: VK
authors.lastname: Tripathi
authors.affiliation: Process Chemistry & Chemical Engineering Department, CSIR-Central Institute of Medicinal and Aromatic Plants, Lucknow, Uttar Pradesh, India.
authors.forename: Sudeep
authors.initials: S
authors.lastname: Tandon
authors.affiliation: In-vitro Toxicology Division, CSIR-Indian Institute of Toxicology Research, Lucknow, Uttar Pradesh, India.
authors.forename: Aditya Bhusan
authors.initials: AB
authors.lastname: Pant
authors.affiliation: Metabolic and Structural Biology Department, CSIR-Central Institute of Medicinal and Aromatic Plants, Lucknow, Uttar Pradesh, India.
authors.forename: Feroz
authors.initials: F
authors.lastname: Khan
mesh_terms: D000970:Antineoplastic Agents / Q000737:chemistry* / Q000494:pharmacology*; D001943:Breast Neoplasms; D003198:Computer Simulation; D066264:Datasets as Topic; D004354:Drug Screening Assays, Antitumor / Q000379:methods; D005260:Female; D006801:Humans; D061986:MCF-7 Cells; D008958:Models, Molecular; D008962:Models, Theoretical; D015203:Reproducibility of Results; D013329:Structure-Activity Relationship; D014315:Triterpenes / Q000737:chemistry* / Q000494:pharmacology*; D057188:Workflow
chemical_list: D000970:Antineoplastic Agents; D014315:Triterpenes