2023
DOI: 10.1007/s42250-023-00604-8
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Comprehensive Computational Studies of Naturally Occurring Kuguacins as Antidiabetic Agents by Targeting Visfatin

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Cited by 13 publications
(3 citation statements)
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“…Within XP, we generated a maximum of four poses per compound and directed 100% of the XP computations to molecular mechanics with generalised born and surface area solution (MM/GBSA) analyses. This sequential approach aimed to streamline the screening process, focusing computational resources on the most promising candidates for in-depth analysis [ 37 , 49 , 50 , 51 , 52 , 53 , 54 ]. After the computations, each incorporated result was subjected to exportation to CSV in order to analyse it further and identify which drug interacts at what frequency.…”
Section: Methodsmentioning
confidence: 99%
“…Within XP, we generated a maximum of four poses per compound and directed 100% of the XP computations to molecular mechanics with generalised born and surface area solution (MM/GBSA) analyses. This sequential approach aimed to streamline the screening process, focusing computational resources on the most promising candidates for in-depth analysis [ 37 , 49 , 50 , 51 , 52 , 53 , 54 ]. After the computations, each incorporated result was subjected to exportation to CSV in order to analyse it further and identify which drug interacts at what frequency.…”
Section: Methodsmentioning
confidence: 99%
“…The MD Simulation is a crucial tool to analyse the stability of the protein-ligand complexes, and it was performed using the Desmond package available freely for academic use from https://www.deshawresearch.com/, developed by the D. E. Shaw Research [2,32,50,51]. The best-docked pose of proteins in complex with 3-1-BenCarMethInYlPro-Phosphonic acid was selected for the MD simulation, which was performed in two steps: one is in preparation of the system and the second is production run and analysis.…”
Section: Molecular Dynamics (Md) Simulationmentioning
confidence: 99%
“…These proteins are involved in essential signalling pathways that regulate cell growth, proliferation, and survival. Dysregulation of these pathways is often observed in lung cancer, making them attractive targets for drug development [12][13][14][15]. CDK2 is a crucial protein involved in cell cycle regulation, and the dysregulation of the cell cycle is common in lung cancer.…”
Section: Introductionmentioning
confidence: 99%