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Computational chemistry

Phytochemicals from Astragalus zederbaueri as Acetylcholinesterase Inhibitors for Alzheimer’s Therapy

Saman Asghar, Muhammad Umer Khan, [ ... ], Abida Khan

Network pharmacology and integrative bioinformatics analyses identify PDE1A as a key target of pirfenidone in idiopathic pulmonary fibrosis

Jing Wu, Haseeb Khaliq, [ ... ], Xue Yi

Identification of neuronatin as a SERCA2b regulin-like protein and assessment of its aggregation propensity via coarse grained simulations

Omar Ben Mariem, Lara Coppi, [ ... ], Maurizio Crestani

Chlorotoxin does not target matrix metalloproteinase-2 in glioblastoma

Eli Blaney, Meron Demeke, [ ... ], Sándor Lovas

Computational and immunoinformatics approaches for designing phytocompound-based drugs and a multi-epitope vaccine targeting FemA, a cell wall protein of Staphylococcus aureus

Md. Nazmussakib Shuvo, Tawsif Al Arian, [ ... ], Aparna Shil

Elucidating the binding mechanism of Caralluma tuberculata metabolites with type 2 diabetes targets through molecular docking and dynamics simulations

Amir Ali, Zia-ur-Rehman Mashwani, [ ... ], Ajaz Ahmad

Benchmarking free energy calculations: Analysis of single and double mutations across two simulation software platforms for two protein systems

Shivani Gupta, Qinfang Sun, Ronald M. Levy

Computational prediction of binding affinity and structural impact of three Pakistani SARS-CoV-2 spike RBD variants on human ACE2 interaction

Muhammad Usama, Muhammad Azeem, Ghulam Mustafa

Unraveling the toxicological impact of Bisphenol A exposure on dermatomyositis: An integration of network toxicology and machine learning approaches

Lili Cheng, Zhongfu Tang, Ming Li, Chuanbing Huang

Unveiling the deformation and crack mechanism of glass nanostructure embossing: A molecular dynamics study at experimental scale

Xueguang Cui, Ping He, [ ... ], Weiwei Zhang

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

Elucidating the potential carcinogenic molecular mechanisms of parabens in head and neck squamous cell carcinoma through network toxicology and molecular docking

Lei Zhao, Jianwang Yang, [ ... ], Baoshan Wang

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

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

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