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Chemical bonding

Identification of polyphenols as novel neuropilin-1 cendR pocket inhibitors to block SARS-CoV-2 entry and enhance variant resistance

Farid Ataya, Abir Alamro, Amani Alghamdi, Dalia Fouad

Ex vivo and in silico evaluations of (E)-5-((benzo[d]thiazol-2-ylimino)(methylthio)methylamino)-2-hydroxybenzoic acid as a β3-adrenoreceptor agonist exerting anti-obesity, anti-inflammatory and hepatoprotective effects on Zucker rats

Laura Cristina Cabrera-Pérez, Itzia Irene Padilla-Martínez, [ ... ], Martha Cecilia Rosales-Hernández

A virtual screening and molecular dynamics approach in search of novel antibiotic chemotypes

Tahira Noor, Daniel C. Schultz, [ ... ], Abdul Rauf Siddiqi

Computational design of functional random heteropolymers through atomistic simulations

Tianyi Jin, Collin S. Lung, [ ... ], Alfredo Alexander-Katz

Potential synergistic effect of polystyrene nanoplastics on cadmium toxicity to Sedum alfredii Hance

Yuenan Li, Hongyan Cheng, [ ... ], Na Liu

Computational modeling for rational design of novel phenoxy tacrine derivatives targeting Alzheimer’s disease

Mohamed El Fadili, Mohammed Er-rajy, [ ... ], Menana Elhallaoui

Cheminformatics-driven discovery of natural isoquinoline alkaloid inhibitors of Beta-secretase I for Alzheimer’s management

Iqra Ahmad, Sara Waheed, [ ... ], Mohibullah Shah

Nitrogen-protected thermal induction combined with Microbial Transglutaminase (MTG) cross-linking enhances functional properties and gel structure of Soy Protein Isolate relevant to gel-based feed formulation

Yong Guo, Ling Qu

Development of DHODH inhibitors incorporating virtual screening, pharmacophore modeling, fragment-based optimization methods, ADMET, molecular docking, molecular dynamics, PCA analysis, and free energy landscape

Qu Wang, Yu Hao Xu, [ ... ], Zhu Liang

Molecular interplay of ASNS and the PI3K-AKT-mTOR pathway in CMV and HIV co-infections: Therapeutic implications

Hao Zhang, ShuYou Yuan, [ ... ], Ye Fang

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

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