Results 101 to 110 of about 31,497 (236)

In Silico Exploration of Bioactive Compounds from Dracaena cochinchinensis as Potential Inhibitors of Streptococcus pyogenes Inosine-5'-Monophosphate Dehydrogenase (IMPDH)

Biology, Medicine & Natural Product Chemistry
The emergence of multidrug-resistant Streptococcus pyogenes presents a significant global health threat, demanding the urgent discovery of novel antibacterial agents.
Septi Handayani, Nawan Nawan, Agnes Toemon   +2 more
doaj   +1 more source

2HF in silico ADMET predictions.

, 2018
2HF in silico ADMET predictions.
Elmo E. Almeida-Amaral (619692), Gabriella Gonçalves-Ozório (6057236), Luiza F. O. Gervazoni (6057233)   +2 more
core   +1 more source

Exploring the Anticancer Potential of Novel Piperidine‐Embedded Isoxazol–Triazole Conjugates Against MCF‐7 Human Breast Adenocarcinoma Cell Line: Design, Synthesis, In Silico, and In Vitro Investigations

Chemistry &Biodiversity, Volume 23, Issue 9, September 2026.
Novel piperidine–embedded isoxazol–triazole conjugates (6a‐6o) were designed, synthesized, and evaluated for anticancer activity against MCF‐7 breast cancer cells, with selectivity assessed using noncancerous HEK293 cells. Compound 6m showed the most potent antiproliferative activity (GI50 < 10 µg/mL; SI > 5), comparable to doxorubicin, highlighting ...
Jay R. Ghonia, Jigisha Parikh, Bharatkumar Z. Dholakiya   +2 more
wiley   +1 more source

Evaluation of natural compounds as folate biosynthesis inhibitors in Mycobacterium leprae using docking, ADMET analysis, and molecular dynamics simulation

Open Chemistry
Mycobacterium leprae, the bacterium that causes leprosy, is still a public health concern which requires innovative strategies to fight drug-resistant forms.
Alanzi Abdullah R., Alharbi Hattan A.
doaj   +1 more source

In Silico Study of the Antibacterial Activity of Bioactive Compounds from Portulaca oleracea L. Herb Extract against Propionibacterium Acnes

Biology, Medicine & Natural Product Chemistry
Acne vulgaris is a common dermatological condition primarily caused by the bacterium Propionibacterium acnes. The use of natural compounds as alternative therapies has gained attention due to their lower side effects compared to synthetic agents.
Nadhifa Dini Maulida, Nur Aqidah, Nanda Ma’rifatul Ilmiah, Maprilia Nur Nabillah, Niken Ayu Ramadhany, Mohammad Rofik Usman   +5 more
doaj   +1 more source

MOESM1 of ADMETlab: a platform for systematic ADMET evaluation based on a comprehensively collected ADMET database

, 2018
Additional file 1.
Zhi-Jiang Yao (2590627), Dong-Sheng Cao (399743), Defang Ouyang (2283385), Yan Cheng (149222), Ning-Ning Wang (2590624), Lin Zhang (8926), Ai-Ping Lu (1816711), Jie Dong (12143)   +7 more
core   +1 more source

Exploring the Multitarget Pharmacological Potential of Halogeton sativus Secondary Metabolites: An Integrated Experimental and Computational Approach

Chemistry &Biodiversity, Volume 23, Issue 9, September 2026.
Halogeton sativus is investigated through phytochemical isolation, biological evaluation, molecular dicking, molecular dynamics simulation, and ADMET prediction. The identified metabolites exhibit promising antioxidant, anti‐inflammatory, antimicrobial, and antidiabetic activities, while computational analyses provide mechanistic insights and favorable
Abd Elbasset Tamersit, Soumia Mouffouk, Chaima Mouffouk, Faizul Azam, Rayan A. Mulla, Najeh Kharbatia, Mariusz Jaremko, Abdul‐Hamid Emwas, Nourhene Hamdaoui, Saoudi Mongi, Sara Mouffouk, Waffa Bouafia, Hamada Haba   +12 more
wiley   +1 more source

Using physical elicitors to enhance pigment production in Streptomyces sp. VITGV38, and bioactivity and molecular docking studies of the extracted pigment-related compounds

BioTechnologia
Background Actinomycetes are soil-dwelling microorganisms known for the production of natural pigments, which serve as alternatives to synthetic dyes.
Elumalai Soniyagandhi, John Godwin Christopher   +1 more
doaj   +1 more source

Phytochemical Analysis Using LC–MS/MS and Anticancer Activity of Asphodelus tenuifolius Roots: Cell Cycle Arrest, Apoptosis, and In Silico Insights

Chemistry &Biodiversity, Volume 23, Issue 9, September 2026.
LC–HRMS/MS profiling of the hydroethanolic root extract of A. tenuifolius identifies 58 metabolites, including luteolin, emodin, luteolin‐7‐O‐β‐D‐glucoside, subaphyllin, and N‐trans‐feruloyltyramine. Integrated biological and computational analyses reveal apoptosis induction, G0/G1 cell‐cycle arrest, and multi‐target interactions, highlighting the ...
Racha Lydia Bouchouka, Farida Larit, Zahia Kabouche, Marlène Debiossat, Laurent Riou, Catherine Ghezzi, Francisco León, Ahmed Kabouche   +7 more
wiley   +1 more source

3D-QSAR, molecular docking, ADMET, simulation dynamic, and retrosynthesis studies on new styrylquinolines derivatives against breast cancer

Open Chemistry
Breast cancer is the most common illness among women, accounting for 25% of all diagnoses, as stated by the American Cancer Society. Current research focuses on 43 compounds of styrylquinoline derivatives as potential inhibitors of tubulin to design a ...
EL-Mernissi Reda, Alaqarbeh Marwa, Khaldan Ayoub, Kara Mohammed, Al kamaly Omkulthom, Alnakhli Anwar M., Lakhlifi Tahar, Sbai Abdelouahid, Ajana Mohammed Aziz, Bouachrine Mohammed   +9 more
doaj   +1 more source