Deciphering the binding of dutasteride with human alpha-2-macroglobulin: Molecular docking and calorimetric approach (Englisch)

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Abstract Dutasteride is a pharmacologically important drug employed to treat prostate cancer. Alpha-2-macroglobulin (α2M) is the primary proteinase inhibitor and is abundant in vertebrate plasma. Previous studies have shown that α2M levels were down regulated in prostate cancer. Our results of functional assay shows 50% decrease in the antiproteolytic potential ofα2Mupon its interaction with dutasteride. Fluorescence quenching revealed that dutasteride binds with α2M via static mechanism, resulting in the formation of dutasteride-α2M complex. Synchronous fluorescence studies suggest alteration in the microenvironment around tryptophan residues. Changes in the UV–visible spectra hints at formation of complex between the drug and protein. Secondary structural perturbations in α2M are confirmed by circular dichroism studies. Molecular docking discloses the involvement of hydrogen bonding during the interaction process and suggests the site of interaction of dutasteride on α2M monomer as Asn173, Lys171, Asp1178, Lys1236, His1182, Lys1177, Ser1180 and Lys1240.Isothermal titration calorimetry affirms the binding process to be spontaneous and exothermic. The results of this study may potentially be important should it be shown that dutasteride interacts with α2M under physiological conditions.

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Shi, Zhengjun / Jia, Chengxinzhuo / Wang, Dawei / Deng, Jia / Xu, Gaofeng / Wu, Chunhua / Dong, Mengyao / Guo, Zhanhu | 2019
971
Anionic trypsin from the spleen of albacore tuna (Thunnus alalunga): Purification, biochemical properties and its application for proteolytic degradation of fish muscle
Poonsin, Tanchanok / Simpson, Benjamin K. / Benjakul, Soottawat / Visessanguan, Wonnop / Yoshida, Asami / Osatomi, Kyoshi / Klomklao, Sappasith | 2019
980
Cellulose binding domain fusion enhanced soluble expression of fructosyl peptide oxidase and its simultaneous purification and immobilization
Chen, Kuan-Jung / Wu, Yi-Ting / Lee, Cheng-Kang | 2019
987
Purification and biochemical characteristics of the microbial extracellular protease from Lactobacillus curvatus isolated from Harbin dry sausages
Sun, Fangda / Sun, Qinxiu / Zhang, Huan / Kong, Baohua / Xia, Xiufang | 2019
998
Effect of temperature in Chitin and Chitosan production by solid culture of Penicillium Camembertii on YPG medium
Aili, Dihia / Adour, Lydia / Houali, Karim / Amrane, Abdeltif | 2019
1008
Assessment of silver nanoparticles decorated starch and commercial zinc nanoparticles with respect to their genotoxicity on onion
Abdelsalam, Nader R. / Fouda, Moustafa M.G. / Abdel-Megeed, Ahmed / Ajarem, Jamaan / Allam, Ahmed A. / El-Naggar, Mehrez.E. | 2019
1019
Preclinical assessment of the potential of a 3D chitosan drug delivery system with sodium meloxicam for treating complications following tooth extraction
Nowak, Karolina Maria / Bodek, Kazimiera Henryka / Szterk, Arkadiusz / Rudnicka, Karolina / Szymborski, Tomasz / Kosieradzki, Maciej / Fiedor, Piotr | 2019
1029
An optimized cocktail of chitinolytic enzymes to produce N,N′-diacetylchitobiose and N-acetyl-d-glucosamine from defatted krill by-products
Chu, Fangmeng / Wang, Di / Liu, Tian / Han, Hongyu / Yu, Yike / Yang, Qing | 2019
1035
Interaction sites of PEF proteins for recognition of their targets
Kawasaki, Hiroshi / Mizutome, Hirotaka / Kretsinger, Robert H. | 2019
1042
Encapsulation of lipase using magnetic fluorescent calix[4]arene derivatives; improvement of enzyme activity and stability
Ozyilmaz, Elif / Cetinguney, Sevilay / Yilmaz, Mustafa | 2019
1051
Modified chitosan gel incorporated with magnetic nanoparticle for removal of Cu(II) and Cr(VI) from aqueous solution
Anush, S.M. / Vishalakshi, B. | 2019
1063
Polysaccharide from Rubus chingii Hu affords protection against palmitic acid-induced lipotoxicity in human hepatocytes
Ke, Huihui / Bao, Tao / Chen, Wei | 2019
1072
Bacterial melanin production by heterologous expression of 4‑hydroxyphenylpyruvate dioxygenase from Pseudomonas aeruginosa
Bolognese, Fabrizio / Scanferla, Chiara / Caruso, Enrico / Orlandi, Viviana Teresa | 2019
1081
Deciphering the binding of dutasteride with human alpha-2-macroglobulin: Molecular docking and calorimetric approach
Zia, Mohammad Khalid / Siddiqui, Tooba / Ali, Syed Saqib / Ahsan, Haseeb / Khan, Fahim Halim | 2019
1090
Polysaccharide from Spirulina platensis ameliorates diphenoxylate-induced constipation symptoms in mice
Ma, Haotian / Xiong, Huaye / Zhu, Xiaoli / Ji, Chunli / Xue, Jinai / Li, Runzhi / Ge, Baosheng / Cui, Hongli | 2019
1102
Physicochemical properties of partially α-glucan-coated normal corn starch formed by amylosucrase from Neisseria polysaccharea
Hong, Moon-Gi / Seo, Dong-Ho / Park, Cheon-Seok / Baik, Moo-Yeol / Kim, Hyun-Seok / Kum, Jun-Seok / Choi, Hee-Don / Yoo, Sang-Ho / Lee, Byung-Hoo | 2019
1107
Immunomodulatory, antioxidant and intestinal morphology-regulating activities of alfalfa polysaccharides in mice
Xie, Yuhuai / Wang, Lixue / Sun, Hua / Wang, Yuxi / Yang, Zaibin / Zhang, Guiguo / Yang, Weiren | 2019
1115
ClCPI, a cysteine protease inhibitor purified from Cassia leiandra seeds has antifungal activity against Candida tropicalis by inducing disruption of the cell surface
Melo, Ivna R.S. / Dias, Lucas P. / Araújo, Nadine M.S. / Vasconcelos, Ilka M. / Martins, Thiago F. / de Morais, Glaucia A. / Gonçalves, Jose F.C. / Nagano, Celso S. / Carneiro, Rômulo F. / Oliveira, Jose T.A. | 2019
1125
Structure, stability and aggregation propensity of a Ribonuclease A-Onconase chimera
Esposito, Luciana / Donnarumma, Federica / Ruggiero, Alessia / Leone, Serena / Vitagliano, Luigi / Picone, Delia | 2019
1134
Facile synthesis of chitosan-silver nanoparticles onto linen for antibacterial activity and free-radical scavenging textiles
Shahid-ul-Islam / Butola, B.S. / Verma, Deepali | 2019
1142
Systematic optimization of cationic surface engineered mucoadhesive vesicles employing Design of Experiment (DoE): A preclinical investigation
Verma, Amit / Sharma, Gajanand / Jain, Ankit / Tiwari, Ankita / Saraf, Shivani / Panda, Pritish Kumar / Katare, Om Prakash / Jain, Sanjay K. | 2019
1156
Hydrocolloidal properties of flaxseed gum/konjac glucomannan compound gel
Jiang, Youyou / Reddy, Chagam Koteswara / Huang, Kehao / Chen, Lingyuqing / Xu, Baojun | 2019
1164
Dandelion polysaccharide suppresses lipid oxidation in Antarctic krill (Euphausia superba)
Bao, Jiaqi / Chen, Li / Liu, Tiantian | 2019
1168
Electrospun nanofiber mats from aqueous starch-pullulan dispersions: Optimizing dispersion properties for electrospinning
Wang, Hui / Ziegler, Gregory R. | 2019
1175
The co-plasticization effects of glycerol and small molecular sugars on starch-based nanocomposite films prepared by extrusion blowing
Gao, Wei / Liu, Pengfei / Li, Xiangyang / Qiu, Lizhong / Hou, Hanxue / Cui, Bo | 2019
1182
Salt-containing aqueous two-phase system shows predictable partition of proteins with surface amino acids residues
Shibata, Chika / Iwashita, Kazuki / Shiraki, Kentaro | 2019
1187
Phytochemical constituents from Scutellaria baicalensis in soluble epoxide hydrolase inhibition: Kinetics and interaction mechanism merged with simulations
Liu, Zhong-Bo / Sun, Cheng-Peng / Xu, Jian-Xia / Morisseau, Christophe / Hammock, Bruce D. / Qiu, Feng | 2019
1194
Protective effect of a polysaccharide from Dipsacus asper Wall on streptozotocin (STZ)-induced diabetic nephropathy in rat
Li, Ting / Hua, Qiuju / Li, Na / Cui, Yan / Zhao, Min | 2019
1201
Isolation, structure and activity of a novel water-soluble polysaccharide from Dioscorea opposita Thunb
Zhi, Fei / Yang, Tian-Le / Wang, Qiang / Jiang, Bin / Wang, Zhong-Ping / Zhang, Jing / Chen, Yun-Zhong | 2019
1210
Preparation and characterization of slow-release and water-retention fertilizer based on starch and halloysite
Wei, Hongliang / Wang, He / Chu, Huijuan / Li, Jingjing | 2019
1219
Structural and functional characteristics of optimised dry-heat-moisture treated cassava flour and starch
Dudu, Olayemi E. / Li, Lin / Oyedeji, Ajibola B. / Oyeyinka, Samson A. / Ma, Ying | 2019
1228
A promising enzyme anchoring probe for selective ethanol sensing in beverages
Soylemez, Saniye / Goker, Seza / Toppare, Levent | 2019
1236
Salt bridges are pivotal for the kinetic stability of GH26 endo-mannanase (ManB-1601)
Kaira, Gaurav Singh / Usharani, Dandamudi / Kapoor, Mukesh | 2019
1242
Aggregation of amylin: Spectroscopic investigation
Khatun, Suparna / Singh, Anurag / Pawar, Nisha / Gupta, Amar Nath | 2019
1249
Exploring the action of endoglucanases on bleached eucalyptus kraft pulp as potential catalyst for isolation of cellulose nanocrystals
Siqueira, Germano A. / Dias, Isabella K.R. / Arantes, Valdeir | 2019
1260
Enhanced removal of Orange G from aqueous solutions by modified chitosan beads: Performance and mechanism
Sutirman, Zetty Azalea / Sanagi, Mohd Marsin / Abd Karim, Khairil Juhanni / Abu Naim, Ahmedy / Wan Ibrahim, Wan Aini | 2019
1268
pH-responsive chitosan based hydrogels affect the release of dapsone: Design, set-up, and physicochemical characterization
Chaves, Luíse L. / Silveri, Alessandro / Vieira, Alexandre C.C. / Ferreira, Domingos / Cristiano, Maria Chiara / Paolino, Donatella / Di Marzio, Luisa / Lima, Sofia Costa / Reis, Salette / Sarmento, Bruno et al. | 2019
1280
D-glucosamine chitosan base molecule-assisted synthesis of different shape and sized silver nanoparticles by a single pot method: A greener approach for sensor and microbial applications
Ranjani, B. / Pandian, K. / Kumar, G. Arun / Gopinath, S.C.B. | 2019
1288
Whole genome sequence of moderate halophilic marine bacterium Marinobacter litoralis SW-45: Abundance of non-coding RNAs
Musa, Haliru / Kasim, Farizul Hafiz / Gunny, Ahmad Anas Nagoor / Gopinath, Subash C.B. / Chinni, Suresh V. / Ahmad, Mohd. Azmier | 2019
1299
Tailoring a robust and recyclable nanobiocatalyst by immobilization of Pseudomonas fluorescens lipase on carbon nanofiber and its application in synthesis of enantiopure carboetomidate analogue
Dwivedee, Bharat P. / Soni, Surbhi / Bhimpuria, Rohan / Laha, Joydev K. / Banerjee, Uttam C. | 2019
ii
Editorial Board
| 2019

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