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Computational chemistry

BADAN-conjugated β-lactamases as biosensors for β-lactam antibiotic detection

Ho-Wah Au, Man-Wah Tsang, [ ... ], Yun-Chung Leung

G82S RAGE polymorphism influences amyloid-RAGE interactions relevant in Alzheimer’s disease pathology

Rani Cathrine. C, Bincy Lukose, P. Rani

Aldose reductase inhibitor form Cassia glauca: A comparative study of cytotoxic activity with Ag nanoparticles (NPs) and molecular docking evaluation

Samir M. Osman, Nahla A. Ayoub, [ ... ], Amr M. Saadeldeen

Comparative MD simulations and advanced analytics based studies on wild-type and hot-spot mutant A59G HRas

Neeru Sharma, Uddhavesh Sonavane, Rajendra Joshi

Potential bioactive glycosylated flavonoids as SARS-CoV-2 main protease inhibitors: A molecular docking and simulation studies

Sabri Ahmed Cherrak, Hafida Merzouk, Nassima Mokhtari-Soulimane

Single crystal, Hirshfeld surface and theoretical analysis of methyl 4-hydroxybenzoate, a common cosmetic, drug and food preservative—Experiment versus theory

Abeer Sharfalddin, Bambar Davaasuren, [ ... ], Mostafa Hussien

Pellucidin A promotes antinociceptive activity by peripheral mechanisms inhibiting COX-2 and NOS: In vivo and in silico study

Amanda Pâmela Santos Queiroz, Manolo Cleiton Costa Freitas, [ ... ], Gilmara N. T. Bastos

Inhibitory effects of compounds from the roots of Potentilla longifolia on lipid accumulation

Shengxi Lin, Xiaoyan Zhao, [ ... ], Haidan Yuan

Comparative genome analysis of novel coronavirus (SARS-CoV-2) from different geographical locations and the effect of mutations on major target proteins: An in silico insight

Mohd Imran Khan, Zainul A. Khan, [ ... ], Jae-Jun Dong

The role of disulfide bonds in a Solanum tuberosum saposin-like protein investigated using molecular dynamics

John H. Dupuis, Shenlin Wang, Chen Song, Rickey Y. Yada

Prediction of Mycobacterium tuberculosis pyrazinamidase function based on structural stability, physicochemical and geometrical descriptors

Rydberg Roman Supo-Escalante, Aldhair Médico, [ ... ], Mirko Zimic

In silico identification of potential inhibitors of key SARS-CoV-2 3CL hydrolase (Mpro) via molecular docking, MMGBSA predictive binding energy calculations, and molecular dynamics simulation

M. Iqbal Choudhary, Muniza Shaikh, Atia- tul-Wahab, Atta- ur-Rahman

Piperidine scaffold as the novel P2-ligands in cyclopropyl-containing HIV-1 protease inhibitors: Structure-based design, synthesis, biological evaluation and docking study

Huiyu Zhou, Mei Zhu, [ ... ], Juxian Wang

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