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4 articles for “Lipinski rule of 5”
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Drugs for Alzheimer’s Disease from Salix Alba Discovered Computationally Utilizing Virtual Screening and Docking against 1b41 Protein
Abstract: Objective : The of this research is to evaluate the feasibility of using molecular docking techniques to identify novel acetylcholinesterase, a key enzyme implicated in the pathogenesis of Alzheimer’s disease, a neurodegenerative disorder with a gradual but steady progression to death, due to the gradual accumulation of beta-plaques and neurofibrillary tangles, as well as a decline in acetylcholine levels. Due to its function in converting acetylcholine into acyl and choline …
Published in International Journal of Genetic Modifications and Recombinations · Vol. 1, Issue 2, 2023 · pp. 07–19 Read article
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Multitarget Molecular Docking Using Curcuma longa Phytocompounds for Polycystic Ovary Syndrome Treatment
Abstract: Objective: The primary goal of this research is to understand and describe specific aspects of molecular interaction, it includes studying various aspects such as binding affinity, binding mode, and stability of the ligand-protein complex. Molecular docking is a computational technique used to predict the preferred orientation of one molecule to a second when bound together to form a stable complex. In this study, molecular docking will be employed to stimulate …
Published in International Journal of Molecular Biotechnological Research · Vol. 2, Issue 1, 2024 · pp. 15–28 Read article
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Anticancer Activity of Calotropis procera by Molecular Docking Analysis
Abstract: Cyclin-dependent kinase 2 (CDK2) is a protein synthesized by Calotropis procera. It is known to be responsible for causing cancer in the human body. Studies have presented the significance of the phytochemicals to inhibit the CDK2 protein. Adsorption, distribution, metabolism, and excretion (Swiss ADME) and PubChem were the pharmacological tools which were used to check molecular weight, which should be less than 500D, acceptors less than 10, and donors less …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 2, Issue 1, 2024 · pp. 01–07 Read article
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Synthesis, Spectral Characterization and Computational Studies of Hydrazine Derivative
Abstract: (E)-1-(2,3-dimethoxy benzylidene)hydrazine (2,3-DMBH) is synthesized by condensation reaction. FT-IR, ¹H NMR, ¹³C NMR spectra were recorded for this compound. The synthesized compounds were evaluated as potential drug candidates through ADME analysis and Lipinski’s rule verification. Molecular docking studies against six proteins using AUTO DOCK software showed promising results. Among them, 2,3-DMBH exhibited strong binding affinities, particularly with 3ERT (-5.44 kcal/mol), followed by 5F90, 7E9B, and 3EWD. These findings suggest that …
Published in Emerging Trends in Chemical Engineering · Vol. 12, Issue 2, 2025 · pp. 1–17 Read article