Exploring Monkeypox: prospects for therapeutics through computational-aided drug discovery

Monkeypox virus (MPXV) has emerged as a significant public health concern due to its potential for human transmission and its severe clinical manifestations. This review synthesizes findings from peer-reviewed articles spanning the last two decades, shedding light on diverse aspects of MPXV research. The exploration commences with an analysis of transmission dynamics, including zoonotic and human-to-human transmission, and potential reservoir hosts. Detailed insights into viral replication mechanisms illuminate its influence on disease progression and pathogenicity. Understanding the genomic and virion structure of MPXV is pivotal for targeted interventions. Genomic characteristics contributing to virulence are examined, alongside recent advancements in virion structure elucidation through cutting-edge imaging techniques. Emphasizing combat strategies, the review lists potential protein targets within the MPXV lifecycle for computer-aided drug design (CADD). The role of protein-ligand interactions and molecular docking simulations in identifying potential drug candidates is highlighted. Despite the absence of approved MPXV medications, the review outlines updates on ongoing small molecules and vaccine development efforts, spanning traditional and innovative platforms. The evolving landscape of computational drug research for MPXV is explored, encompassing advanced algorithms, machine learning, and high-performance computing. In conclusion, this review offers a holistic perspective on MPXV research by integrating insights spanning transmission dynamics to drug design. Equipping researchers with multifaceted understanding underscore the importance of innovative methodologies and interdisciplinary collaborations in addressing MPXV's challenges as research advances.