Results 141 to 150 of about 2,447,781 (239)

Acute Myeloid Leukemia(AML) proteins for in silico drug design using pharmacophore modeling, molecular docking and molecular dynamics simulation. [PDF]

PLoS One
Bosu P, Adhikary T, Rafi AS, Iqbal N, Rasool F, Ahmed P.   +5 more
europepmc   +1 more source

Natural product‐derived TRPM7 channel inhibitors in neurological injury: Mechanisms, pharmacological potential and translational challenges

British Journal of Pharmacology, EarlyView.
Disruption of intracellular ionic homeostasis is a convergent pathological feature across diverse neurological injuries and disorders, including ischaemic and haemorrhagic stroke, hypoxic–ischaemic brain injury, traumatic brain injury, epilepsy and brain tumour.
Xinyang Zhang, Hio Lam Ho, F. David Horgen, Andrea Fleig, Zhong‐Ping Feng, Hong‐Shuo Sun   +5 more
wiley   +1 more source

Identification of Potential SARS-CoV-2 Main Protease (MPro) Inhibitors Through Pharmacophore Modeling, Molecular Docking, and Molecular Dynamics Simulation Approaches. [PDF]

Int J Mol Sci
Khan MY, Maarfi F, Shah AU, Duraisamy N, Cherkaoui M, Hemida MG.   +5 more
europepmc   +1 more source

PEG400 regulates Falcipain 2 activity through an allosteric mechanism

The FEBS Journal, EarlyView.
Falcipain‐2 can potentially be leveraged as a drug target due to its critical role as a haemoglobinase during the intra‐erythrocytic stage of Plasmodium falciparum. Here, we investigate the regulation of the proteolytic and haemoglobinase activity of falcipain‐2 in the presence of polyethylene glycol.
Bikram Nath, Subhoja Chakraborty, Sampa Biswas   +2 more
wiley   +1 more source

Discovery of novel acridine based inhibitors of Bruton's tyrosine kinase (BTK) via pharmacophore modeling and machine learning-driven virtual screening followed by molecular dynamic studies. [PDF]

J Comput Aided Mol Des
Shahin R, Jaafreh S, Mansi I, Al Zoubi R, Abu-Irmaileh B, Azzam Y, Azzam S.   +6 more
europepmc   +1 more source

Benign by design: A paradigm shift in cosmetic ingredient development

International Journal of Cosmetic Science, EarlyView.
Benign by design strategies enable the creation of biodegradable cosmetic ingredients, reducing environmental persistence while maintaining the intended biological activity. This work compiles design rules and tools to guide the development of more sustainable molecules for the cosmetics industry.
Sandra Mota, Klaus Kümmerer, Isabel Martins de Almeida, Emília Sousa   +3 more
wiley   +1 more source

Integrative Computational Chemistry Approaches in Modern Drug Discovery: Advances in Docking, Pharmacophore Modeling, Molecular Dynamics, and Virtual Screening. [PDF]

Pharmaceutics
Altharawi A, Alqahtani SM.
europepmc   +1 more source

Geometrical isomerization of hydroxycinnamic acid under UV‐light: Structural plasticity as a driver of metabolite complexity

Photochemistry and Photobiology, EarlyView.
UV irradiation drives metabolite complexity through photoisomerization of hydroxycinnamic acid‐containing compounds in plants. The olefin functional group of hydroxycinnamic acid enables structural plasticity through trans/cis isomerization. Multiple chromophores within a molecule can amplify UV‐induced transformations.
Mailane Rose Sekgobela, Lutendo Michael Mathomu, Nakisani Babra Moyo, Rudzani Nemadzhilili, Mwadham Mwombeki Kabanda, Ntakadzeni Edwin Madala   +5 more
wiley   +1 more source

A Comprehensive 19F NMR Framework for Fragment‐Based Drug Discovery: The Validated Screening Library OpenFL600 and Efficient Affinity Ranking by CSAR

Angewandte Chemie, Volume 138, Issue 39, 21 September 2026.
NMR screening is a powerful method for hit detection in drug‐discovery. We designed and validated the OpenFL600 19F$^{19}{\rm F}$ NMR library to probe diverse targets, including RNA, GPCRs, kinases, and proteases. This library yields target‐specific ligands without generating promiscuous binders.
Simon H. Rüdisser, Gabriela Stadler, Giacomo Padroni, Daria Barbash, Marco M. Ruckstuhl, Nils Lorz, Christina Jordan, Sarah Skibinski, Timo T. Stühlinger, Sarah E. Kratzwald, Katharina M. Siess, Sven Brüschweiler, Gerald Platzer, Antoine Cléry, Robert Konrat, Frédéric H.‐.T. Allain, Alvar D. Gossert   +16 more
wiley   +2 more sources

e-Pharmacophore modeling and in silico study of CD147 receptor against SARS-CoV-2 drugs. [PDF]

Genomics Inform, 2023
Pandit NK, Mann SS, Mohanty A, Meena SS.
europepmc   +1 more source