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Molecular docking studies and MM-GBSA analysis Deciphering the mechanisms by which lipoxygenase activity occurs at the atomic level will be a benefit for designing of 5-LOX inhibitors. In this context, theoretical approach, such as molecular docking and MM/GBSA calculations were employed for investigating the molecular interactions between the ligands and enzymes. Molecular docking methods are quick and efficient tools to identify the binding of ligand molecules with the protein [15, 24].

Genetic variation in RELN impedes binding of TFs in mutated sequences To understand the functional potential of RELN gene variants, in silico analysis was performed using the ALGGEN PROMO program to predict the gain/loss of putative transcription factor binding sites (TFBSs). Ten base pairs of surrounding genomic DNA sequences were analysed using the optimized matrix similarity thresholds to predict gain and/or loss of putative TFBS.

Loading metrics Open Access Peer-reviewed Research Article Sohini Mukhopadhyay, Subha Saha, Subhayan Chakraborty, Punit Prasad, Arindam Ghosh, Palok Aich Sohini Mukhopadhyay, Subha Saha, Subhayan Chakraborty, Punit Prasad, Arindam Ghosh, Palok Aich Published: March 9, 2022 https://doi.org/10.1371/journal.pone.0264400 Figures Abstract The health and economic burden of colitis is increasing globally.