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Bulbine frutescens phytochemicals as novel ABC-transporter inhibitor:a molecular docking and molecular dynamics simulation study

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Journal of Cancer Metastasis and Treatment 2021年第1期7卷 20-32页

作者： Prem Prakash Kushwaha Santosh Kumar Maurya Amit Singh kumari sunita prajapati Atul Kumar Singh Mohd Shuaib Shashank Kumar Molecular Signaling&Drug Discovery Laboratory Department of BiochemistryCentral University of PunjabBathinda 151401India Department of Computational Sciences Central University of PunjabBathinda 151401India.

Aim:The present in silico study aimed to evaluate the ATP-binding cassette(ABC)transporter inhibition potential of Bulbine frutescens(***)***:Several previous studies and databases were used to retrieve the ligands and target protein *** molecular docking study was performed using the Auto Dock Tools,and the GROMACS package was applied to accomplish molecular dynamics ***:Utilizing the molecular docking and simulation approach,~25 phytochemicals were screened against the ABC transporter *** score analysis revealed that *** phytochemical 4’-Demethylknipholone 2’-β-D-glucopyranoside exhibited strong binding on the ABC transporter protein with a minimum binding score-9.8 kcal/mol in comparison to the standard ABC transporter inhibitor diltiazem(-6.86 kcal/mol).Furthermore,molecular dynamics simulation for 4’-Demethylknipholone 2’-β-D-glucopyranoside showed an acceptable root mean square deviation,radius of gyration,root mean square fluctuation,and hydrogen bond,in addition to other lead ***:The in-silico study demonstrated that *** phytochemical 4’-Demethylknipholone 2’-β-D-glucopyranoside possesses anti-drug resistance properties and requires further testing in preclinical settings.

关键词： Cancer drug resistance ABC-transporter natural inhibitors Bulbine frutescens MM-GBSA

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Resistance to second generation antiandrogens in prostate cancer: pathways and mechanisms

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Cancer Drug Resistance 2020年第4期3卷 742-761页

作者： Shiv Verma kumari sunita prajapati Prem Prakash Kushwaha Mohd Shuaib Atul Kumar Singh Shashank Kumar Sanjay Gupta Department of Urology Case Western Reserve UniversityClevelandOH 44106USA The Urology Institute University Hospitals Cleveland Medical CenterClevelandOH 44106USA School of Basic and Applied Sciences Department of Biochemistry and Microbial SciencesCentral University of PunjabBathinda 151001India Department of Nutrition Case Western Reserve UniversityClevelandOH 44106USA Divison of General Medical Sciences Case Comprehensive Cancer CenterClevelandOH 44106USA Department of Urology Louis Stokes Cleveland Veterans Affairs Medical CenterClevelandOH 44106USA

Androgen deprivation therapy targeting the androgens/androgen receptor(AR)signaling continues to be the mainstay treatment of advanced-stage prostate *** use of second-generation antiandrogens,such as abiraterone acetate and enzalutamide,has improved the survival of prostate cancer patients;however,a majority of these patients progress to castration-resistant prostate cancer(CRPC).The mechanisms of resistance to antiandrogen treatments are complex,including specific mutations,alternative splicing,and amplification of oncogenic proteins resulting in dysregulation of various signaling *** this review,we focus on the major mechanisms of acquired resistance to second generation antiandrogens,including AR-dependent and AR-independent resistance mechanisms as well as other resistance mechanisms leading to CRPC *** knowledge of resistance mechanisms to AR targeted treatments will lead to additional research on designing more effective therapies for advanced-stage prostate cancer.

关键词： Prostate cancer second-generation antiandrogens androgen receptor castration resistance prostate cancer

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