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Biology subjects

Ahmed, K. A.

Publications and source records attributed to Ahmed, K. A..

2 recordsLinked to original sources

Machine Learning to Predict Gut Microbiomes of Agricultural Pests

ContextWhile current efforts to control agricultural insect pests largely focus on the widespread use of insecticides, predicting microbiome composition can provide important data for creating more efficient and long-lasting pest control methods by analysing the pests food-digesting capacity and resistance to bacteria or viruses. AimsInstead of using computationally expensive techniques, we aim to investigate the dynamics of these microbiome compositions using metagenomic samples taken from fruit flies. MethodsIn this paper, we propose the three machine learning-based biological models. Firstly, we propose the intrafamilial successor prediction, which predicts the relative abundance of each bacterial family using the past four generations. Next, we propose our interfamilial quantitative prediction, where the model predicts the amount of a given bacterial family in each sample using the amount of all other bacteria present in the sample. Lastly. we propose our interfamilial qualitative prediction, which predicts the relative abundance of each bacterial family within a sample using binary information of all bacterial families. Key ResultsAll three models were tested against Least Angle Regression, Random Forest, Elastic-Net, and Lasso. The third approach exhibits promising results by applying a Random Forest with the lowest mean Coefficient of Variance of 1.25. ConclusionThe overall results of this study highlight how complex these dynamic systems are and demonstrate that more computationally efficient methods can characterise them quickly.

bioinformatics↗

Repurposing Remdesivir for COVID-19: Computational Drug Design Targeting SARS-CoV-2 RNA Polymerase and Main Protease using Molecular Dynamics Approach

The coronavirus disease of 2019 (COVID-19) is a highly contagious respiratory illness that has become a global health crisis with new variants, an unprecedented number of infections, and deaths and demands urgent manufacturing of potent therapeutics. Despite the success of vaccination campaigns around the globe, there is no particular therapeutics approved to date for efficiently treating infected individuals. Repositioning or repurposing previously effective antivirals against RNA viruses to treat COVID-19 patients is a feasible option. Remdesivir is a broad-spectrum antiviral drug that the Food and Drug Administration (FDA) licenses for treating COVID-19 patients who are critically ill patients. Remdesivirs low efficacy, which has been shown in some clinical trials, possible adverse effects, and dose-related toxicities are issues with its use in clinical use. Our study aimed to design potent derivatives of remdesivir through the functional group modification of the parent drug targeting RNA-dependent RNA polymerase (RdRp) and main protease (MPro) of SARS-CoV-2. The efficacy and stability of the proposed derivatives were assessed by molecular docking and extended molecular dynamics simulation analyses. Furthermore, the pharmacokinetic activity was measured to ensure the safety and drug potential of the designed derivatives. The derivatives were non-carcinogenic, chemically reactive, highly interactive, and stable with the target proteins. D-CF3 is one of the designed derivatives that finally showed stronger interaction than the parent drug, according to the docking and dynamics simulation analyses, with both target proteins. However, in vitro and in vivo investigations are guaranteed to validate the findings in the future.

bioinformatics↗