Results 81 to 90 of about 10,523 (171)

Scaffold Hopping Provides Liver X Receptor Agonist With Preference for the β Subtype

ChemMedChem, Volume 21, Issue 19, 14 October 2026.
A scaffold hopping strategy was pursued to enhance the binding pocket engagement and β‐subtype selectivity of liver X receptor agonist 2. The resulting spirocyclic lead compound, (S)‐7, demonstrates superior potency, enhanced potency‐based selectivity for LXRβ, and improved microsomal stability over the existing scaffold.
Annette Kärcher, Fiona L. Motel, Felix F. Lillich, Astrid Kaiser, Ewgenij Proschak, Pascal Heitel   +5 more
wiley   +1 more source

Prediksi Parameter Farmakokinetika Dan Toksisitas Senyawa Flavonoid dan Monoterpene Litsea Cubeba (Lour.) Pers. Dengan PK-CSM TOOLS, SWISSADME, dan PRO-TOX II

, 2022
Background: Litsea cubeba (Lour.) Pres. is a plant of the Lauraceae family that has various pharmacological roles. This plant contains a lot of secondary metabolites such as flavonoids and monoterpenes.
Sirait, Shania Lusianna
core  

Synthesis, Antiparasitic Activity, and ADME Profile of Morpholinephenylbenzamides: A Pharmacological Study Against Chagas Disease and Visceral Leishmaniasis

ChemMedChem, Volume 21, Issue 19, 14 October 2026.
Hit‐to‐lead optimization of morpholinephenylbenzamides reveals key structure–activity relationships against Trypanosoma cruzi and Leishmania infantum. Potency, selectivity, and ADME properties are differentially improved across the series, identifying compounds 20, 24, and 16 as complementary templates for the future design of dual antiparasitic leads.
Danilo Nascimento Farago, Daniela de Melo Resende, Mariza Gabriela Faleiro de Moura Lodi Cruz, Rafaela Marçal Sousa, Rafael Consolin Chelucci, Simone Michelan‐Duarte, Felipe da Silva Mendonça de Melo, Douglas Davison da Silva Oliveira, Paula Derksen Macruz, Alexandra Maria dos Santos Carvalho, Eduardo Jorge Pilau, Izabela Marques Dourado Bastos, Adriano D. Andricopulo, Leonardo L. G. Ferreira, Silvane Maria Fonseca Murta, Celso de Oliveira Rezende Júnior   +15 more
wiley   +1 more source

Computer-aided docking studies of phytochemicals from plants Salix subserrata and Onion as inhibitors of glycoprotein G of rabies virus

Biomedical and Biotechnology Research Journal, 2019
Objective: Rabies is a viral disease caused by the bite of an infected animal commonly a dog majorly affecting people in Africa and Asia and is extremely fatal if the infected person is not vaccinated.
Tehseen M Dhorajiwala, Sumit T Halder, Lalit R Samant   +2 more
doaj   +1 more source

PREDICTION ANALYSIS OF PHARMACOKINETIC PARAMETERS OF SEVERAL ORAL SYSTEMIC DRUGS USING INSILICO METHOD [PDF]

, 2020
Objective: This research aims to observe the pharmacokinetic parameters that can be predicted using a software, discover the best software to predictpharmacokinetic properties, and analyze the correlation between pharmacokinetic parameters used as ...
ISWANDANA, RADITYA, SYAHDI, REZI RIADHI, AISYAH, PERMATA   +2 more
core   +1 more source

Benzothiazole–Triazole–Indazole Conjugates: Design, Characterization, and Preliminary In Vitro MTT-Based Antiproliferative Evaluation

Molecules
A new library of benzothiazole–triazole–indazole conjugates (5a–s) was efficiently synthesized via a Cu(I)-catalyzed azide–alkyne cycloaddition (CuAAC) strategy.
Fatima E. Laghchioua, Maurizio Viale, Renata Silva, Fernando Remião, José A. S. Cavaleiro, M. Amparo F. Faustino, El Mostapha Rakib, Maria Graça P. M. S. Neves, Nuno M. M. Moura   +8 more
doaj   +1 more source

In Silico Pharmacological Prediction of Capitavine, Buchenavianine and Related Flavonoid Alkaloids

Chemistry Proceedings
Flavonoid alkaloids represent an interesting subgroup of the alkaloid family. Several plants containing flavonoid alkaloids are used in folk medicine for the treatment of various diseases. The interesting biological properties of flavonoid alkaloids make
Renata Gašparová, Natália Kabaňová
doaj   +1 more source

PREDICTION OF ANTIFUNGAL ACTIVITY, DRUG-LIKENESS, AND TOXICITY OF Curcuma xanthorrhiza  COMPOUNDS USING PASS Online, SwissADME, and PKCSM

This study aimed to analyze the antifungal potential of bioactive compounds in Java turmeric (Curcuma xanthorrhiza) against pathogenic fungi in oil palm plants using an in silico approach through PASS Online, SwissADME, and PKCSM.
Aulya Ceta Pranata, Jheptianto Pernando, Julian Parego, Nimas Ezrawati, Ahmad Marra Al Haqqi, Dodi Iskandar   +5 more
core   +1 more source

IN SILICO STUDIES OF PHYSICOCHEMICAL AND PHARMACOKINETIC PARAMETERS OF A SERIES OF 5-ISATINYLIDENE-SUBSTITUTED DERIVATIVES OF N-(4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)-2-(2-OXOBENZO[d]THIAZOL-3(2H)-YL)ACETAMIDE

Медична наука України
Background. A 'rational' approach to Drug Design involves virtual screening of compounds at an early stage to identify hit compounds and filter out unpromising molecules.
L. M. Mosula, Y. V. Olishchuk, V. S. Mosula   +2 more
doaj   +1 more source

SwissADME properties of top metabolites.

Rice blast disease, caused by the fungus Magnaporthe oryzae, poses a severe threat to rice production, particularly in Asia where rice is a staple food.
Anindita Ash Prome (16493878), Dil Umme Salma Chowdhury (18320054), A. K. M. Moniruzzaman Mollah (18320057), Nazneen Naher Islam (11227735), Nurul Amin Rani (16493881), Abu Tayab Moin (12754874), Tofazzal Islam (4222843), Saiful Islam (157612), Shah Samiur Rashid (6008537), Rajesh B. Patil (8990963), Tahsin Islam Sakif (18320051), Mohabbat Hossain (8309790), Tanjin Barketullah Robin (16493866), Mohammad Helal Uddin (18320060), Mohammad Khalequzzaman (18320063)   +14 more
core   +1 more source