Structure of Tinidazole
CAS No.: 19387-91-8
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The BI-3802 was designed by Boehringer Ingelheim and could be obtained free of charge through the Boehringer Ingelheim open innovation portal opnMe.com, associated with its negative control.
Tinidazole is a nitroimidazole alkylating broad-spectrum antimicrobial agent used in the treatment of bacterial, protozoal and parasitic infections.
Synonyms: CP 12,574; CP12574; Tricolam
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Gosecki, Mateusz ; Urbaniak, Malgorzata ; Martinho, Nuno ; Gosecka, Monika ; Zloh, Mire ;
Abstract: Polymers, including non-linear copolymers, have great potential in the development of drug delivery systems with many advantages, but the design requires optimizing polymer-drug interactions. Mol. dynamics (MD) simulations can provide insights into polymer-drug interactions for designing delivery systems, but mimicking formulation processes such as drying is often not included in in silico studies. This study demonstrates an MD approach to model drying of systems comprising either hydrophilic tinidazole or hydrophobic clotrimazole drugs with amphiphilic hyperbranched copolyethers. The simulated drying protocol was critical for elucidating drug encapsulation and binding mechanisms. Exptl., two polymers were synthesized and shown to encapsulate clotrimazole with up to 83% efficiency, guided by interactions with the hydrophobic core observed in simulations. In contrast, tinidazole is associated with surface regions, indicating capacity differences between drug types. Overall, this work highlights MD simulation of the drying process as an important tool for predicting drug-polymer complex behavior. The modelled formulation protocol enabled high encapsulation efficiency and opened possibilities for the design of delivery systems based on computationally derived binding mechanisms. This demonstrates a computational-exptl. approach where simulated drying was integral to elucidating interactions and developing optimized complexes, emphasizing the value of mol. modeling for the development of drug delivery formulations.
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Keywords: hydrophobic drug ; encapsulation ; molecular dynamics simulation ; clotrimazole ; unimolecular micelles ; star-hyperbranched copolymer ; polyether
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CAS No. : | 19387-91-8 |
Formula : | C8H13N3O4S |
M.W : | 247.27 |
SMILES Code : | O=[N+](C1=CN=C(C)N1CCS(=O)(CC)=O)[O-] |
Synonyms : |
CP 12,574; CP12574; Tricolam
|
MDL No. : | MFCD00057217 |
InChI Key : | HJLSLZFTEKNLFI-UHFFFAOYSA-N |
Pubchem ID : | 5479 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H302-H315-H319-H335 |
Precautionary Statements: | P261-P305+P351+P338 |
Clinical Trial:
NCT Number | Conditions | Phases | Recruitment | Completion Date | Locations |
NCT02934048 | Therapeutic Duration ... More >> Helicobacter Pylori Antimicrobial Susceptibility Test Eradication Less << | Phase 4 | Unknown | June 2017 | - |
NCT03139253 | Antimicrobial Susceptibility T... More >>esting Triple Therapy Less << | Phase 4 | Not yet recruiting | June 30, 2017 | - |
NCT03124420 | Helicobacter Pylori Infection | Phase 4 | Completed | - | Taiwan ... More >> Division of Gastroenterology and Department of Internal Medicine, Mackay Memorial Hospital, Taipei, Taiwan Taipei, Taiwan, 10449 Less << |
NCT03516669 | Helicobacter Pylori Infection | Phase 4 | Recruiting | October 26, 2019 | Taiwan ... More >> Division of Gastroenterology and Department of Internal Medicine, Mackay Memorial Hospital, Taipei, Taiwan Recruiting Taipei, Taiwan, 10449 Contact: Tai-cherng Liou, MD 886-2-25433535 ext 3990 mmhltc@gmail.com Less << |
NCT03521726 | Helicobacter Pylori Infection | Phase 4 | Recruiting | October 26, 2019 | Taiwan ... More >> Division of Gastroenterology and Department of Internal Medicine, Mackay Memorial Hospital, Taipei, Taiwan Recruiting Taipei, Taiwan, 10449 Contact: Tai-cherng Liou, MD 886-2-25433535 ext 3990 mmhltc@gmail.com Less << |
NCT02988089 | Helicobacter Pylori Infection ... More >> Antimicrobial Susceptibility Testing Less << | Phase 4 | Recruiting | September 2017 | China, Shandong ... More >> Department of Gastroenterology, Qilu Hospital, Shandong University Recruiting Ji'nan, Shandong, China, 250012 Contact: Yanqing Li, MD, PhD 86-531-82169236 liyanqing@sdu.edu.cn Contact: Yanqing Li, MD, PhD 86-0531-82169236 liyanqing@sdu.edu.cn Less << |
NCT03524833 | Helicobacter Pylori Infection | Phase 4 | Not yet recruiting | October 26, 2019 | Taiwan ... More >> Division of Gastroenterology and Department of Internal Medicine, Mackay Memorial Hospital, Taipei, Taiwan Taipei, Taiwan, 10449 Less << |
NCT03571230 | Helicobacter Pylori Infection ... More >> Antimicrobial Susceptibility Testing Less << | Phase 4 | Not yet recruiting | January 30, 2020 | China, Shandong ... More >> Xiuli Zuo Not yet recruiting Jinan, Shandong, China Contact: Xiuli Zuo, PhD,MD 15588818685 ext 053188369277 zuoxiuli@sina.com Sub-Investigator: Jing Liu, MD Sub-Investigator: Chaoran Ji, MD Less << |
NCT00003617 | Gastric Cancer | Phase 3 | Unknown | - | Hong Kong ... More >> Queen Mary Hospital Hong Kong, Hong Kong Poland Oncology Centre Institute Warsaw, Poland, 02 781 South Africa Frere Hospital Central Region, South Africa Switzerland Ospedale San Giovanni Bellinzona, Switzerland, CH-6500 United Kingdom Stoke Mandeville Hospital Aylesbury-Buckinghamshire, England, United Kingdom, HP21 8AL Bradford Hospitals NHS Trust Bradford, England, United Kingdom, BD9 6RJ Kent and Canterbury Hospital Canterbury, England, United Kingdom, CT2 7NR Essex County Hospital Colchester, England, United Kingdom Walsgrave Hospital Coventry, England, United Kingdom, CV2 2DX Royal Free Hospital Hampstead, London, England, United Kingdom, NW3 2QG Ipswich Hospital NHS Trust Ipswich, England, United Kingdom, IP4 5PD Leeds Teaching Hospital Trust Leeds, England, United Kingdom, LS1 3EX Charing Cross Hospital London, England, United Kingdom, W6 8RF Middlesex Hospital- Meyerstein Institute London, England, United Kingdom, WIT 3AA Clatterbridge Centre for Oncology NHS Trust Merseyside, England, United Kingdom, L63 4JY Milton Keynes General Hospital Milton Keynes, England, United Kingdom, MK6 5LD Mount Vernon Hospital Northwood, England, United Kingdom, HA6 2RN Nottingham City Hospital NHS Trust Nottingham, England, United Kingdom, NG5 1PB Peterborough Hospitals Trust Peterborough, England, United Kingdom, PE3 6DA Salford Royal Hospitals NHS Trust Salford, England, United Kingdom, M6 8HD Weston Park Hospital Sheffield, England, United Kingdom, S1O 2SJ Royal Marsden Hospital Sutton, England, United Kingdom, SM2 5PT Good Hope Hospital Trust West Midlands, England, United Kingdom, B75 7RR Southend NHS Trust Hospital Westcliff-On-Sea, England, United Kingdom York District Hospital York, England, United Kingdom, Y031 8HE Kettering General Hosptial Kettering, Northants, United Kingdom, NNI6 8UZ James Paget Hospital Norfolk, United Kingdom, NR31 6LA Rotherham District General Hospital-NHS Trust Rotherham, United Kingdom, S60 2UD Salisbury District Hospital Salisbury, United Kingdom, SP2 8BJ Staffordshire General Hospital Stafford, United Kingdom, ST16 3SA Less << |
NCT03565484 | Helicobacter Pylori Infection | Phase 4 | Not yet recruiting | April 30, 2020 | China, Shandong ... More >> Qilu hosipital Not yet recruiting Jinan, Shandong, China, 257000 Contact: Xiuli Zuo, MD,PhD 15588818685 ext 053188369277 zuoxiuli@sina.com Sub-Investigator: Chaoran Ji, MD Sub-Investigator: Jing Liu, MD Less << |
NCT03412071 | Foreskin HIV Susceptibility | Not Applicable | Recruiting | December 7, 2019 | Uganda ... More >> UVRI-IAVI HIV Vaccine Program Recruiting Entebbe, Wakiso, Uganda Contact: Bernard S Bagaya, PhD +256787082820 bbagaya@iavi.or.ug Less << |
NCT02776371 | Helicobacter Pylori Eradicatio... More >>n Rate Less << | Phase 4 | Completed | - | China, Shandong ... More >> Department of Gastroenterology, Qilu Hospital, Shandong University Jinan, Shandong, China, 250012 Less << |
NCT00403364 | Helicobacter Pylori Infection | Phase 2 Phase 3 | Completed | - | Italy ... More >> S.Orsola/Malpighi Teaching Hospital, University Bologna, Italy, 40138 Less << |
NCT03658746 | Helicobacter Pylori Infection | Phase 4 | Not yet recruiting | April 30, 2020 | China, Shandong ... More >> Qilu hosipital Jinan, Shandong, China, 257000 Less << |
NCT02648698 | Chronic Endometritis | Not Applicable | Unknown | December 2017 | China, Beijing ... More >> FuXing Hospital,Capital Medical University Recruiting Beijing, Beijing, China, 100038 Contact: Dongmei Song, MD 008613651294056 echosdm@163.com Contact: Qin Zhong 00861088062944 fxyykjk@sina.com Sub-Investigator: Tinchiu Li, PhD Sub-Investigator: Enlan Xia, MD Less << |
NCT01042184 | H. Pylori Infection | Phase 4 | Completed | - | Taiwan ... More >> National Taiwan University Hospital Taipei, Taiwan, 10002 Less << |
NCT03021590 | Helicobacter Pylori Gastrointe... More >>stinal Tract Infection Less << | Phase 4 | Withdrawn(No Participants Enro... More >>lled) Less << | January 31, 2022 | Syrian Arab Republic ... More >> Damascus Hospital Damascus, Syrian Arab Republic, +963 Less << |
NCT01481844 | Optimization of Second Line Tr... More >>eatment Protocol for H Pylori Eradication Less << | Phase 3 | Completed | - | Israel ... More >> Soroca UMC Beer-Sheva, Israel Less << |
NCT01544517 | Helicobacter Pylori Infection | Phase 3 | Completed | - | Italy ... More >> Dipartimento di Internistica Clinica e Sperimentale, SUN Naples, Napoli, Italy, 80131 Less << |
NCT02711176 | Helicobacter Infection | Phase 4 | Completed | - | Iran, Islamic Republic of ... More >> Ilam University of Medical Scienvc Ilam, Iran, Islamic Republic of, 6939177143 Less << |
NCT01070277 | Chronic Diarrhea ... More >> Abdominal Pain Bloating Less << | Not Applicable | Unknown | December 2016 | Israel ... More >> Chaim Sheba Medical Center, Tel Hashomer, Israel Not yet recruiting Ramat Gan, Israel Contact: Eli Schwartz, MD ++97235308456 elischwa@post.tau.ac.il Sheba Medical Center Recruiting Ramat-Gan, Israel Contact: Eli Schwartz, M.D +972-35308456 Eli.schwartz@sheba.health.gov.il Less << |
NCT00313131 | Bacterial Vaginosis ... More >> Candidiasis Vaginitis Less << | Phase 3 | Completed | - | Ghana ... More >> Adabraka Polyclinic Accra, Ghana Suntreso Polyclinc Kumasi, Ghana Guinea Centre de Santé Carrière Conakry, Guinea Centre de Santé Madina Conakry, Guinea Togo Centre de Santé d'Adakpamé Adakpame, Togo Clinique IST d'Agoe Nyivé Lomé, Togo Clinique IST d'Amoutivé Lomé, Togo Less << |
NCT00229216 | Bacterial Vaginosis | PHASE3 | COMPLETED | 2025-06-07 | Duke University School of Medi... More >>cine, Durham, North Carolina, 27710, United States Less << |
NCT02942485 | GIARDIASIS | Phase 4 | Recruiting | January 2019 | Finland ... More >> Children's Hospital, HYKS Recruiting Helsinki, Finland Contact: Svetlana Vakkilainen svetlana.vakkilainen@hus.fi Less << |
NCT00322465 | Urethritis | Phase 2 | Completed | - | United States, Alabama ... More >> University of Alabama Hospital - Infectious Diseases Birmingham, Alabama, United States, 35249-0001 United States, Louisiana Delgado Personal Health Center New Orleans, Louisiana, United States, 70112-3503 United States, Maryland Johns Hopkins Hospital - Emergency Medicine Baltimore, Maryland, United States, 21287-0005 United States, North Carolina University of North Carolina School of Medicine - Center for Infectious Diseases Chapel Hill, North Carolina, United States, 27599-7030 Less << |
NCT00811096 | Malaria, Vivax | Phase 2 | Completed | - | Thailand ... More >> Malaria Research Unit, 68/30 Ban Toong Road, P.O. Box 46 Mae Sot, 63110, Tak, Thailand Less << |
NCT00510614 | Bacterial Vaginosis | Early Phase 1 | Completed | - | United States, Pennsylvania ... More >> Magee-Womens Hospital of UPMC Pittsburgh, Pennsylvania, United States, 15213 Less << |
NCT01591889 | Trichomoniasis | Phase 1 | Completed | - | United States, Texas ... More >> Novum Pharmaceutical Research Services Houston, Texas, United States, 77042 Less << |
NCT00322465 | - | Completed | - | - | |
NCT00324142 | Recurrent Bacterial Vaginosis | Phase 2 | Withdrawn(Study Terminated Pre... More >>maturely) Less << | - | United States, California ... More >> Kaiser Permanente San Francisco, California, United States, 94115 Less << |
NCT00787553 | Hysterectomy | Not Applicable | Unknown | December 2008 | Brazil ... More >> University of Campinas Campinas, SP, Brazil, 13083-970 Less << |
NCT00334633 | Bacterial Vaginosis | Phase 4 | Completed | - | United States, Alabama ... More >> Jefferson County Department of Health STD Clinic Birmingham, Alabama, United States, 35294 Less << |
NCT00334633 | - | Completed | - | - |
Bio Calculators | ||||
Preparing Stock Solutions | ![]() |
1mg | 5mg | 10mg |
1 mM 5 mM 10 mM |
4.04mL 0.81mL 0.40mL |
20.22mL 4.04mL 2.02mL |
40.44mL 8.09mL 4.04mL |