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Free energy

Unveiling the biochemical potential of Acacia jacquemontii as a therapeutic agent in parkinson’s disease: A multi-model in Vitro, In Vivo, and In Silico Study

Andleeb Asghar, Tahir Ali Chohan, [ ... ], Sirajudheen Anwar

Precision screening identifies mitoxantrone as a multitarget inhibitor in ageing-associated cancers with extensive computational validation and doxorubicin comparison

Mohammed H. Al-Qahtani, Mourad Assidi, [ ... ], Nofe Ateq Alganmi

Computational elucidation of stomidazolone mediated inhibition of stomatal differentiation and its implication in plant developmental regulation

Syeda Sumayya Tariq, Urooj Qureshi, [ ... ], Zaheer Ul-Haq

Identification of antimicrobial compounds in Dipsacus inermis via phytochemical profiling, in vitro assessment, and advanced computational techniques

Drakhshaan, Tahir Ali Chohan, [ ... ], Muhammad Umer Khan

In-silico identification of anti-cholera phytochemicals from Indian medicinal plants

Khalilur Rahman, Yasmin Akter, [ ... ], Md. Mamun Monir

Discovery of a novel Keap1 inhibitor for neurodegeneration through virtual screening and molecular dynamics simulations

Md. Mazedul Hasan, Md. Shaki Mostaid, [ ... ], Murad Hossain

Uralenol, Glycyrol, and Abyssinone II as potent inhibitors of fibroblast growth factor receptor 2 from anti-cancer plants: A deep learning and molecular dynamics approach

Alomgir Hossain, Md. Sanowar Hossan, [ ... ], Mohammad Nurul Matin

Discovery and computational characterization of ZIKV envelope-targeted peptides from a subtractive phage display library

Mirna Burciaga-Flores, Javier Wong-Romero, [ ... ], Sergio A. Águila

The mechanism of mammalian peroxidase destruction of invasive microbes

Razvan Puf, Michael L. Smith, Aatto Laaksonen

Integrative pan-resistome and transcriptomic characterization reveals differential gene expression signatures in carbapenem-resistant Acinetobacter baumannii: Insights into efflux pump regulation and therapeutic targeting strategies

Mohanraj Gopikrishnan, George Priya Doss C

Integrative GC-MS, network pharmacology, and molecular dynamics elucidate synergistic anti-diabetic mechanisms of Chongqing Citrus reticulata ‘Dahongpao’ volatile oil via multi-target stabilization

Wanting Zhong, YaYi Xiong, [ ... ], Jian Wang

Global profiling of α-glucosidase inhibitors from Citri Reticulatae Pericarpium based on affinity ultrafiltration screening coupled with UPLC-ESI-Orbitrap-MS method

Hongping Wang, Qiong Yin, [ ... ], Jun Jia

Targeting epigenetic regulators: In-silico discovery of natural inhibitors against histone demethylase KDM4C

Mukesh Kumar, Anusha P, [ ... ], Prakash K. Shukla

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