Homology modeling and in silico toxicity assessment of potential inhibitors of cytidylate kinase from Mycobacterium tuberculosis

2019 ◽  
Vol 8 (1) ◽  
Author(s):  
Mustafa Alhaji Isa
Keyword(s):  
Mycobacterium Tuberculosis ◽  
Homology Modeling ◽  
In Silico ◽  
Toxicity Assessment ◽  
In Silico Toxicity ◽  
Potential Inhibitors ◽  
Cytidylate Kinase

Quantification and In Silico Toxicity Assessment of Tazarotene and its Impurities for a Quality and Safe Drug Product Development

2019 ◽  
Vol 57 (7) ◽  
pp. 625-635 ◽  
Author(s):  
NVVSS Narayana Murty Nagulakonda ◽  
Ravi Shekar Ananthula ◽  
T Krishnamurthy ◽  
Muguda Ravi Prasada Rao ◽  
Gollapalli Nageswara Rao
Keyword(s):  
Product Development ◽  
In Silico ◽  
Limit Of Detection ◽  
Drug Product ◽  
Acne Vulgaris ◽  
Toxicity Assessment ◽  
Limit Of Quantification ◽  
Related Substances ◽  
In Silico Toxicity

Abstract Tazarotene is internationally accepted common name for ethyl 6-[(4,4-dimethylthiochroman-6-yl)ethynyl]nicotinate. It is a synthetic retinoid used for the topical treatment of mild to moderate plaque psoriasis, acne vulgaris and photo aging. To ensure the quality of drug product and drug substance, a LC–MS compatible UHPLC method was developed for quantification of drug and its related substances. Stationary phase with fused core particle technology is used for the separation of impurities. Limit of quantification and limit of detection of the method are 0.1 and 0.03%, respectively. Precision of the method for Tazarotene and all its related substances is less than 2.2% RSD. The correlation coefficient is >0.999. Accuracy of method is ranged from 95.3% to 107.0%. Application of this method in stability analysis has been demonstrated by analyzing stressed samples. Experimental design is used for the verification of robustness of the method. To ensure the safety, an in silico toxicity of the drug and its related substances were determined using TOPKAT and DEREK toxicity predictions Both UHPLC and in silico methods were validated as per the ICH Q2 and ICH M7 guidelines, which will enable a rapid product development of Tazarotene topical formulations while ensuring the safety and quality of product.

scholarly journals Pharmacophore modeling and in silico toxicity assessment of potential anticancer agents from African medicinal plants

2016 ◽  
Vol Volume 10 ◽  
pp. 2137-2154 ◽  
Author(s):  
Fidele Ntie-Kang ◽  
Conrad Veranso Simoben ◽  
Berin Karaman ◽  
Valery Fuh Ngwa ◽  
Philip Neville Judson ◽  
...  
Keyword(s):  
Medicinal Plants ◽  
Anticancer Agents ◽  
In Silico ◽  
Pharmacophore Modeling ◽  
Toxicity Assessment ◽  
In Silico Toxicity

Removal of pharmaceuticals in hospital wastewater by solar photo-Fenton with Fe3+-EDDS using a pilot raceway pond reactor: Transformation products and in silico toxicity assessment

2021 ◽  
Vol 164 ◽  
pp. 106014
Author(s):  
Elisabeth Cuervo Lumbaque ◽  
Renata M. Cardoso ◽  
Adriano de Araújo Gomes ◽  
Sixto Malato ◽  
José A. Sánchez Pérez ◽  
...  
Keyword(s):  
In Silico ◽  
Transformation Products ◽  
Toxicity Assessment ◽  
Hospital Wastewater ◽  
Raceway Pond ◽  
In Silico Toxicity
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