Degradation of duloxetine: Identification of transformation products by UHPLC-ESI(+)-HRMS/MS, in silico toxicity and wastewater analysis

2019 ◽  
Vol 82 ◽  
pp. 113-123 ◽  
Author(s):  
Rodrigo A. Osawa ◽  
Ana P. Carvalho ◽  
Olinda C. Monteiro ◽  
M. Conceição Oliveira ◽  
M. Helena Florêncio
Keyword(s):  
In Silico ◽  
Transformation Products ◽  
Wastewater Analysis ◽  
In Silico Toxicity

scholarly journals Transformation products of citalopram: Identification, wastewater analysis and in silico toxicological assessment

Chemosphere ◽  
2019 ◽  
Vol 217 ◽  
pp. 858-868 ◽  
Author(s):  
Rodrigo A. Osawa ◽  
Ana P. Carvalho ◽  
Olinda C. Monteiro ◽  
M. Conceição Oliveira ◽  
M. Helena Florêncio
Keyword(s):  
In Silico ◽  
Transformation Products ◽  
Wastewater Analysis ◽  
Toxicological Assessment

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

In silico ADME, Bioactivity and Toxicity Parameters Calculation of Some Selected Anti-Tubercular Drugs

2016 ◽  
Vol 6 (6) ◽  
pp. 77 ◽  
Author(s):  
Shashank Shekhar Mishra ◽  
Chandra Shekhar Sharma ◽  
Hemendra Pratap Singh ◽  
Harshda Pandiya ◽  
Neeraj Kumar
Keyword(s):  
Antibiotic Resistance ◽  
In Silico ◽  
Bacillus Calmette Guerin ◽  
Computational Investigation ◽  
Pharmacological Profile ◽  
In Silico Toxicity ◽  
Is Development ◽  
Potent Drug ◽  
Minimal Resistance ◽  
Parameters Calculation

Tuberculosis, one of the most frequent infectious diseases, is caused by a mycobacterium tuberculosis bacteria and it infects several hundred million people each year, results in several million deaths annually. Because there is development of antibiotic resistance, the disease becomes incurable. So, in the absence of effective and potent drug with minimal resistance problems, the mortality rate increases annually. In this computational investigation, we performed In-silico ADME, bioactivity and toxicity parameters calculation of some selected anti-tuberculosis agents. To design a new molecule having good pharmacological profile, this study will provide the lead information.Key Words: Tuberculosis (TB), Bacillus Calmette-Guerin vaccine, TPSA, In Silico toxicity

In silico discovery of novel flavonoids as poly ADP ribose polymerase (PARP) inhibitors

2020 ◽  
Vol 16 ◽  
Author(s):  
Ashish Shah ◽  
Ghanshyam Parmar ◽  
Avinash Kumar Seth
Keyword(s):  
Virtual Screening ◽  
In Silico ◽  
Synthetic Lethality ◽  
Parp Inhibitor ◽  
Parp Inhibitors ◽  
Docking Studies ◽  
Docking Score ◽  
Docking Method ◽  
Anti Cancer ◽  
In Silico Toxicity

Background: The concept of synthetic lethality is emerging field in the treatment of cancer and can be applied for new drug development of cancer as it has been already represented by Poly (ADP-ribose) polymerase (PARPs) inhibitors. Objectives: In this study we performed virtual screening of 329 flavonoids obtained from Naturally Occurring Plant-based Anti-cancer Compound-Activity-Target (NPACT) database to identify novel PARP inhibitors. Materials and methods: Virtual screening carried out using different In Silico methods which includes molecular docking studies, prediction of druglikeness and In Silico toxicity studies. Results: Fifteen out of 329 flavonoids achieved better docking score as compared to rucaparib which is an FDA approved PARP inhibitor. These 15 hits were again rescored using accurate docking mode and drug-likeliness properties were evaluated. Accuracy of docking method was checked using re-docking. Finally NPACT00183 and NPACT00280 were identified as potential PARP inhibitors with docking score of -139.237 and -129.36 respectively. These two flavonoids were also showed no AMES toxicity and no carcinogenicity which was predicted using admetSAR. Conclusion: Our finding suggests that NPACT00183 and NPACT00280 have promising potential to be further explored as PARP inhibitors.

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