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Journal of Biomolecular Structure and Dynamics Volume 39, 2021 - Issue 2
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Research Articles

Virtual screening, molecular dynamics, density functional theory and quantitative structure activity relationship studies to design peroxisome proliferator-activated receptor-γ agonists as anti-diabetic drugs

Sinthyia AhmedDivision of Computer Aided Drug Design, The Red-Green Research Centre, Dhaka, Bangladesh
,
Nazrul IslamDivision of Computer Aided Drug Design, The Red-Green Research Centre, Dhaka, Bangladesh
,
Md ShahinozzamanDepartment of Bioscience and Biotechnology, Faculty of Agriculture, University of the Ryukyus, Okinawa, Japan
,
Sayo O. FakayodeDepartment of Physical Sciences, University of Arkansas-Fort Smith, Fort Smith, Arkansas, USA
,
Nadia AfrinDivision of Computer Aided Drug Design, The Red-Green Research Centre, Dhaka, Bangladesh
&
Mohammad A. HalimDivision of Computer Aided Drug Design, The Red-Green Research Centre, Dhaka, Bangladesh;Department of Physical Sciences, University of Arkansas-Fort Smith, Fort Smith, Arkansas, USACorrespondence[email protected]
Pages 728-742 | Received 16 Sep 2019, Accepted 05 Jan 2020, Published online: 25 Jan 2020

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Balaji Wamanrao Matore, Partha Pratim Roy & Jagadish Singh. (2023) Discovery of novel VEGFR2-TK inhibitors by phthalimide pharmacophore based virtual screening, molecular docking, MD simulation and DFT. Journal of Biomolecular Structure and Dynamics 41:22, pages 13056-13077.
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Yinbo Pan, Teng Liu, Xiaojing Wang & Jie Sun. (2022) Research progress of coumarins and their derivatives in the treatment of diabetes. Journal of Enzyme Inhibition and Medicinal Chemistry 37:1, pages 616-628.
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Sinthyia Ahmed, Rumana Mahtarin, Md. Shamiul Islam, Susmita Das, Abdulla Al Mamun, Sayeda Samina Ahmed & Md Ackas Ali. (2022) Remdesivir analogs against SARS-CoV-2 RNA-dependent RNA polymerase . Journal of Biomolecular Structure and Dynamics 40:21, pages 11111-11124.
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Shafi Mahmud, Md. Jahirul Islam, Md. Rimon Parves, Md. Arif Khan, Lamiya Tabussum, Sinthyia Ahmed, Md. Ackas Ali, Sayo O. Fakayode & Mohammad A. Halim. (2022) Designing potent inhibitors against the multidrug resistance P-glycoprotein. Journal of Biomolecular Structure and Dynamics 40:19, pages 9403-9415.
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Satvik Kotha, Swapna B.Vithal M. Kulkarni, Ramachandra Setty S.Harish Kumar B.Harisha R.. (2021) An in-silico approach: identification of PPAR-γ agonists from seaweeds for the management of Alzheimer’s Disease. Journal of Biomolecular Structure and Dynamics 39:6, pages 2210-2229.
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Renganathan Senthil, Manokaran Sakthivel & Singaravelu Usha. (2021) Structure-based drug design of peroxisome proliferator-activated receptor gamma inhibitors: ferulic acid and derivatives. Journal of Biomolecular Structure and Dynamics 39:4, pages 1295-1311.
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Amanpreet Kaur & Debasish Mandal. Computational identification and exploration of novel FGFR tyrosine kinase inhibitors for the treatment of cholangiocarcinoma. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-12.
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Ann Rann Wong, Angela Wei Hong Yang, Harsharn Gill, George Binh Lenon & Andrew Hung. (2023) Mechanisms of Nelumbinis folium targeting PPARγ for weight management: A molecular docking and molecular dynamics simulations study. Computers in Biology and Medicine 166, pages 107495.
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Mst. Noorjahan Begum, Rumana Mahtarin, Sinthyia Ahmed, Imrul Shahriar, Shekh Rezwan Hossain, Md. Waseque Mia, Syed Saleheen Qadri, Firdausi Qadri, Kaiissar Mannoor & Sharif Akhteruzzaman. (2023) Investigation of the impact of nonsynonymous mutations on thyroid peroxidase dimer. PLOS ONE 18:9, pages e0291386.
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Rohit Shukla, Anuj Kumar, David J. Kelvin & Tiratha Raj Singh. (2023) Disruption of DYRK1A-induced hyperphosphorylation of amyloid-beta and tau protein in Alzheimer’s disease: An integrative molecular modeling approach. Frontiers in Molecular Biosciences 9.
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Fatema Tuz Zohora, A. T. M. Zafrul Azam, Sinthyia Ahmed, Khondaker Miraz Rahman, Mohammad A. Halim, Md. Rafi Anwar, Md. Hossain Sohrab, Fatema Tabassum, Choudhury Mahmood Hasan & Monira Ahsan. (2022) Isolation and In Silico Prediction of Potential Drug-like Compounds with a New Dimeric Prenylated Quinolone Alkaloid from Zanthoxylum rhetsa (Roxb.) Root Extracts Targeted against SARS-CoV-2 (Mpro). Molecules 27:23, pages 8191.
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Mandeep Kumar Gupta, Rajnish Srivastava, Sushil Kumar, Krishna Kumar Varshney & Hariram Singh. (2022) GLP-1 Targeted Novel 3-phenyl-7-hydroxy Substituted Coumarins Mitigate STZ-induced Pancreatic Damage and Improve Glucose Homeostasis in OGTT Method. Protein & Peptide Letters 29:11, pages 979-992.
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Dounia Elfadil, Walid F. Elkhatib & Gharieb S. El-Sayyad. (2022) Promising advances in nanobiotic-based formulations for drug specific targeting against multidrug-resistant microbes and biofilm-associated infections. Microbial Pathogenesis 170, pages 105721.
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Md. Asaduzzaman, Jahangir Alom, Mohammad Taufiq Alam & Md Anwarul Karim. (2021) In-silico Screening of Arjun Plant (Terminalia arjuna) Compounds Against Cardiovascular Disease Targeting GRK2 Protein. In-silico Screening of Arjun Plant (Terminalia arjuna) Compounds Against Cardiovascular Disease Targeting GRK2 Protein.
Md. Jamal Hossain, Md. Shamiul Islam, Saimon Shahriar, Sherejad Sanam, Talha Bin Emran, Chand Sultana Khatun, Md. Rabiul Islam, Saikat Mitra & Kuldeep Dhama. (2021) COMEDICATION OF RABEPRAZOLE SODIUM CAUSES POTENTIAL DRUG-DRUG INTERACTION WITH DIABETIC DRUG LINAGLIPTIN: In-vitro AND In-silico APPROACHES. Journal of Experimental Biology and Agricultural Sciences 9:4, pages 528-542.
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