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Online Journal of Bioinformatics

Established 1995

ISSN  1443-2250


Volume 23 (2):104-111, 2022 

Structure-activity model for drug induced acute kidney toxicity.


Vasudha Satalkar1* PhD, Kiran Bharat Lokhande1 M Pharm, K. Venkateswara Swamy2 PhD.


1Bioinformatics Centre, Dr D. Y. Patil Biotechnology and Bioinformatics Institute, Dr. D. Y. Patil Vidyapeeth, Tathawade, Pune, India-411033.2MIT School of Bioengineering Sciences & Research, MIT Art, Design and Technology University, Pune, India-412201.*Correspondence: Dr. Vasudha Satalkar, Women Scientist-A, DST, Bioinformatics Centre, Dr. D. Y. Patil Biotechnology and Bioinformatics Institute, Dr. D. Y. Patil Vidyapeeth, Tathawade, Pune, India 411033Email: vasudha.satalkar@dpu.edu.in, satalkarvasu@gmail.com




Satalkar V, Lokhande KB, Swamy KV., Structure-activity model for drug induced acute kidney toxicity, Onl J Bioinform., 23 (2):104-111, 2022. We report structure-activity model (QSAR) for drug induced acute kidney injury (AKI) from Canadian, European and USA pharmacovigilance databases. Toxicity of small molecular drugs (API) was predicted by converting structural characteristics into numerical data. We applied VLifeMDS algorithms to generate molecular descriptors based on structure and found drugs likely to cause AKI and adverse reaction by multiple linear and partial least square regression analysis. Descriptors identified were SdsCHE-index, T_O_S_7, H-DonorCount, T_N_F_4, and SsCH3E-index. Molsign module of the VLifeMDS software was used to find toxicophores that could induce AKI. We identified aliphatic carbon atom, H bond donor, and H bond acceptor in API drugs as likely to contribute to toxicity. This study provides insights for drug design to reduce incidence of AKI.


Keywords: Quantitative structure-activity/toxicity, Acute kidney injury, toxicophore.