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Chemical bonding

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

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

Structural transformation of a hydrogel-forming cell division protein ZapB of multidrug resistant Klebsiella pneumoniae with small molecules

Ayesha Khan, M. Iqbal Choudhary, [ ... ], Atia-tul Wahab

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

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

Antimicrobial and antibiofilm evaluation of thymol, sodium azide, and sodium lauryl sulfate against multidrug-resistant pathogens: An integrated experimental and computational study

Kamal A. Qureshi, Adil Parvez

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

Predicted antiviral potential of phytochemicals prolific in Cleistanthus bracteosus Jabl. and essential oils of Artemisia scoparia and Thuja orientalis against Nipah virus and Human metapneumovirus: An AI-driven in-silico study

Mackingsley Kushan Dassanayake, Teng-Jin Khoo, [ ... ], Rachael Symonds

Assessment of miRNAs as transcriptional regulators in respiratory syncytial virus infection through computational analysis and molecular docking studies

Mubashir Hassan, Muhammad Shahzad Iqbal, [ ... ], Andrzej Kloczkowski

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

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