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Computational Approaches in Molecular and Cellular Biology: Advancements in Disease Research and Therapeutic Design

Submission Deadline: 30 June 2024 (closed) View: 55 Submit to Special Issue

Guest Editors

Anu Manhas, Pandit Deendayal Energy University, India, Anu.Manhas@sot.pdpu.ac.in

Mohd. Athar, Università degli Studi di Cagliari, Italy, mathar@dsf.unica.it


Disease prediction and treatment is an important process, and medicinal chemistry has played an essential role. In this regard, computational approaches help to identify new drugs in a shorter period. The utilization of such cutting-edge research methodologies enables accelerated target identification, protein structure prediction, drug design, and synthesis.


The scope of the special issue includes molecular modeling, pharmacophore modeling, molecular dynamics simulations, QSAR studies, bioinformatics, database construction, understanding molecular interactions, signaling pathways, gene expression, or cellular processes and submissions of experimental findings or comparative computational studies of biological activity are encouraged. Furthermore, breakthroughs in AI for protein structure prediction, bioactivity and toxicity prediction, clinical trial design and monitoring, and so on are invited for contribution.


This special issue welcomes original research and various review articles focused on the advancement, applications, and potential of computational methods in drug design and discovery. By submitting to this issue, researchers have an opportunity to showcase their work and contribute to the advancement of computational methods in the field of structural and molecular biology, ultimately driving progress in disease research and therapeutic innovation.


computer-aided drug design, molecular dynamics simulations, protein-ligand interaction, bioinformatics, structural biology, molecular biology, cellular biology

Published Papers

  • Open Access


    Computational and bioinformatics tools for understanding disease mechanisms

    BIOCELL, Vol.48, No.6, pp. 935-944, 2024, DOI:10.32604/biocell.2024.049891
    (This article belongs to the Special Issue: Computational Approaches in Molecular and Cellular Biology: Advancements in Disease Research and Therapeutic Design)
    Abstract Computational methods have significantly transformed biomedical research, offering a comprehensive exploration of disease mechanisms and molecular protein functions. This article reviews a spectrum of computational tools and network analysis databases that play a crucial role in identifying potential interactions and signaling networks contributing to the onset of disease states. The utilization of protein/gene interaction and genetic variation databases, coupled with pathway analysis can facilitate the identification of potential drug targets. By bridging the gap between molecular-level information and disease understanding, this review contributes insights into the impactful utilization of computational methods, paving the way for More >

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