Published on in Vol 1, No 1 (2020): Inaugural Issue
Preprints (earlier versions) of this paper are
available at
https://preprints.jmir.org/preprint/14232, first published
.
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- Raman A, Kumari K, Jain P, Vishvakarma V, Kumar A, Kaushik N, Choi E, Kaushik N, Singh P. In Silico Evaluation of Binding of 2-Deoxy-D-Glucose with Mpro of nCoV to Combat COVID-19. Pharmaceutics 2022;14(1):135 View
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- Bodourian C, Poudel N, Papageorgiou A, Antoniadi M, Georgakis N, Abe H, Labrou N. Ligandability Assessment of Human Glutathione Transferase M1-1 Using Pesticides as Chemical Probes. International Journal of Molecular Sciences 2022;23(7):3606 View
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- Kurze E, Ruß V, Syam N, Effenberger I, Jonczyk R, Liao J, Song C, Hoffmann T, Schwab W. Glucosylation of (±)-Menthol by Uridine-Diphosphate-Sugar Dependent Glucosyltransferases from Plants. Molecules 2021;26(18):5511 View
- Chandrasekaran R, Murugavel S, Guin M, Silambarasan T. Crystal structure, Hirshfeld, computational biomolecular investigations, and MTT assay studies of amino pyrimidine derivative as EGFR kinase domain inhibitor. Journal of Molecular Structure 2022;1254:132416 View
- Alkandahri M, Patala R, Berbudi A, Subarnas A. Antimalarial activity of curcumin and kaempferol using structure-based drug design method. Journal Of Advanced Pharmacy Education And Research 2021;11(4):86 View
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- Anwar W, Abdel-maksoud F, Sayed A, Abdel-Rahman I, Makboul M, Zaher A. Potent hepatoprotective activity of common rattan (Calamus rotang L.) leaf extract and its molecular mechanism. BMC Complementary Medicine and Therapies 2023;23(1) View
- Chiu P, Huang W, Hsu H, Huang W, Wu Y, Rachel Cheng T, Fang J. Designing a bis-azide photoaffinity probe in labeling influenza nucleoprotein trimer to give an insight into the binding mode. European Journal of Medicinal Chemistry Reports 2022;6:100091 View
- Nabil-Adam A, Ashour M, Shreadah M. The hepatoprotective candidates by synergistic formula of marine and terrestrial against Acetaminophen toxicity using in-vitro, in-vivo, and in silico screening approach. Saudi Journal of Biological Sciences 2023;30(4):103607 View
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- Varghese N, Jose J, Krishna P, Philip D, Joy F, Vinod T, Prathapachandra Kurup M, Nair Y. In vitro Analytical Techniques as Screening Tools to investigate the Metal chelate‐DNA interactions. ChemistrySelect 2023;8(5) View
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- Pande M, Kundu D, Srivastava R. Selective vitamins as potential options for dietary therapeutic interventions: In silico and In vitro insights from mutant C terminal fragment of FGA. The Journal of Steroid Biochemistry and Molecular Biology 2023;230:106290 View
- Chagas R, Otsuka F, Pineda M, Salinas R, Marana S. Mechanism of imidazole inhibition of a GH1 β‐glucosidase. FEBS Open Bio 2023;13(5):912 View
- Mir S, Madkhali Y, Firoz A, Al Othaim A, Alturaiki W, Almalki S, Algarni A, Alsagaby S. Inhibitory Potential of the Ocimum sanctum Phytochemicals on Bruton’s Tyrosine Kinase, a Well-Known Drug Target for Treatment of Chronic Lymphocytic Leukemia: An In Silico Investigation. Molecules 2023;28(8):3287 View
- Mohan L, Lee J, Srinivasarao M, Cutright A, Raju S, Stokes S, Emerson J, Kim J. Cu‐Catalyzed Cross‐Coupling Reactions of Enamines and Terminal Alkynes: Access of Propargylamines as Neurodegenerative Disorder Agents. Asian Journal of Organic Chemistry 2023;12(10) View
- Khatana K, Gupta A, Ghosal A, Dey P, Zafar F, Srivastava A, Verma P. In silico identification and validation of phenolic lipids as potential inhibitor against bacterial and viral strains. Journal of Biomolecular Structure and Dynamics 2024;42(5):2525 View
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- Alawam A, M. Alneghery L, Alwethaynani M, Alamri M. A hierarchical approach towards identification of novel inhibitors against L, D-transpeptidase YcbB as an anti-bacterial therapeutic target. Journal of Biomolecular Structure and Dynamics 2024:1 View
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- Nawaz M, Khalid H, Shahbaz S, Al-Ghanim K, Pugazhendhi A, Zhu D. Discovery of putative inhibitors of human Pkd1 enzyme: Molecular docking, dynamics and simulation, QSAR, and MM/GBSA. Environmental Research 2024;257:119336 View
- Ali M, Hassan M, Ansari S, Alkahtani H, Al-Rasheed L, Ansari S. Quercetin and Kaempferol as Multi-Targeting Antidiabetic Agents against Mouse Model of Chemically Induced Type 2 Diabetes. Pharmaceuticals 2024;17(6):757 View
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- Yavuz S. Synthesis of new two 1,2-disubstituted benzimidazole compounds: their in vitro anticancer and in silico molecular docking studies. BMC Chemistry 2024;18(1) View
- Chen J, Ni D, Zhu Y, Xu W, Moussa T, Zhang W, Mu W. Discovery of a Thermostable Tagatose 4-Epimerase Powered by Structure- and Sequence-Based Protein Clustering. Journal of Agricultural and Food Chemistry 2024;72(33):18585 View
- Wang L. People management, diversity practices and workforce productivity: Basis for development of strategic IT optimization. International Journal of Research Studies in Management 2024;12(10) View
- Saadan N, Ahmed W, Kadi A, Al-Mutairi M, Al-Wabli R, Rahman A. Synthesis and Evaluation of Thiazolyl-indole-2-carboxamide Derivatives as Potent Multitarget Anticancer Agents. ACS Omega 2024;9(40):41944 View
- Mande S, Repudi L, Goswami S, Nallasivan P, Gandla K. Exploring compound suitability and employing DFT calculations, molecular docking, and dynamics simulation to investigate potent compounds from podophyllum medicinal plants for breast cancer therapy. Bulletin of the National Research Centre 2024;48(1) View
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- Tung D, Dung D, Cong N, Hai D, Baecker D, Ngo S, Dung P, Thuan N, Nam N, An N. Harmonizing QSAR Machine Learning‐Based Models and Docking Approaches for Identifying Novel Histone Deacetylase 2 Inhibitors. ChemistrySelect 2024;9(40) View
- Zeb M, Dumont E, Khan M, Shehzadi A, Ahmad I. Multi-Epitopic Peptide Vaccine Against Newcastle Disease Virus: Molecular Dynamics Simulation and Experimental Validation. Vaccines 2024;12(11):1250 View
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