Computational Biology and Chemistry

A new series of 2H-chromene-based sulfonamide derivatives 3-12 has been synthesized and characterized using different spectroscopic techniques. The synthesized 2H-chromenes were synthesized by reacting activated methylene with 5-(piperidin-1-...

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• A new series of 6-sulfonamide-2H-chromenes were designed and synthesized.
• All the tested derivatives were screened by Virtual screened as α-glucosidase inhibitors.
• The in-vitro α-glucosidase activity was evaluated as inhibitory ...

Malaria is one of most widespread infectious disease in world. The antimalarial therapy presents a series of limitations, such as toxicity and the emergence of resistance, which makes the search for new drugs urgent. Thus, it becomes necessary to ...

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• We combine hierarquical virtual screening and drug repositioning strategies to prioritize compounds for phenotypic assays.
• We found nitrofurantoin to have antimalarial activity in the low micromolar range.
• We evaluated the lipid ...

DNA methylation is an important epigenetic modification involved in gene regulation. Advances in the next generation sequencing technology have enabled the retrieval of DNA methylation information at single-base-resolution. However, due to the ...

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• Flexible modeling of bisulfite sequencing data assuming beta-binomial distribution.
• Estimation of smooth effects of explanatory variables.
• Detection of differentially methylated regions.
• Applicable to targeted and whole-genome-...

Persistent exposure to low-dose of cadmium is strongly linked to both the development and prognosis of non-small cell lung cancer (NSCLC), yet the precise molecular mechanism behind this relationship remains uncertain. In this study, cadmium-...

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• MAPK, Hippo, and ERBB signaling pathways may be the main pathways for CRPGs to participate in NSCLS.
• 3 hub genes (Fam83h, Msmo1, and Snai1) significantly associated with prognostic risk in NSCLC.
• A risk model for predicting the ...

Emerging as a promising drug target for Alzheimer's disease (AD) therapy, glycogen synthase kinase 3β (GSK-3β) has garnered attention. This study sought to rigorously scrutinize a compendium of natural compounds retrieved from the ZINC database ...

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• We used molecular docking and dynamics to find natural compounds inhibiting gsk-3β, a target for Alzheimer's therapy.
• Utilized a multi-step computational approach, including pharmacophore analysis, docking, and ESMACS simulations, to ...

Trastuzumab resistance presents a significant challenge in the treatment of HER2+ breast cancer, necessitating the investigation of combination therapies to overcome this resistance. Honokiol, a compound with broad anticancer activity, has shown ...

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• Using bioinformatics to explore the potential target hub gene of honokiol in HER2+ trastuzumab-resistant breast cancer cells.
• Honokiol increased the sensitivity of trastuzumab in trastuzumab-resistant HCC1954 breast cancer cells.
• ...

The recent advances in artificial intelligence modern approaches can play vital roles in the Internet of Medical Things (IoMT). Automatic diagnosis is one of the most important topics in the IoMT, including cancer diagnosis. Breast cancer is one ...

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• Develop a new breast cancer detection method using CrossViT and a modified GOA.
• Apply CrossViT to extract features and to learn new representations from images.
• Enhance feature selection using modified GOA based on Adaptive ...

Cell-penetrating peptides have attracted much attention for their ability to break through cell membrane barriers, which can improve drug bioavailability, reduce side effects, and promote the development of gene therapy. Traditional wet-lab ...

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• We used ProBERT and ESM-2 models to extract cell-penetrating peptide features and fused them for more efficient representation.
• Our method shows state-of-the-art performance in cell-penetrating peptide tasks, surpassing traditional ...

Taste is crucial in driving food choice and preference. Umami is one of the basic tastes defined by characteristic deliciousness and mouthfulness that it imparts to foods. Identification of ingredients to enhance umami taste is of significant ...

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• Taste prediction models are of significant use to food industry.
• High accuracy taste prediction helps in time and cost efficient screening.
• Recent models predict umami taste using traditional molecular descriptors.
• Proposed ...

Venous leg ulcers (VLUs) pose a growing healthcare challenge due to aging, obesity, and sedentary lifestyles. Despite various treatments available, addressing the complex nature of VLUs remains difficult. In this context, this study investigates ...

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• Tavaborole exhibited better docking score than substrate for arginase 1.
• Molecular dynamics simulations demonstrated tavaborole-arginase 1 complex stability.
• Tavaborole interacts with arginase 1 catalytic site, potential inhibitor.

The combination of deep learning and the medical field has recently achieved great success, particularly in recommending medicine for patients. However, patients’ clinical records often contain repeated medical information that can significantly ...

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• An attention aggregation model KEAN is proposed for medicine recommendation.
• The enhanced graph convolution module is employed to capture domain knowledge from medicine combinations.
• The proposed KEAN achieves the state-of-the-art ...

Bioretrosynthesis problem is to predict synthetic routes using substrates for given natural products (NPs). However, the huge number of metabolic reactions leads to a combinatorial explosion of searching space, which is high time-consuming and ...

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• A method combining ECFP and SMILES strings for reaction template prediction.
• Multi-step bioretrosynthetic planning based on AND-OR tree search.
• Combining reaction template prediction and multi-step planning for bioretrosynthesis.