Results 61 to 70 of about 10,523 (171)

Schematic representation for non-additivity of SARs for compounds 58, 59, 67 and 68.

, 2020
EC50 calculated for amastigote forms of T.cruzi (Tuhaluen strain). CC50 calculated for the LLCMK2 strain (host cell). Green areas highlight biochemical results. TPSA, ilogP, and Ali_Logs have been calculated with the swissADME online service [35].
Fabiana Rosini (769679), Fernanda dos Reis Rocho (7307753), Andrei Leitão (769676), Michael Gütschow (2467879), Sérgio de Albuquerque (769673), Christian Feldmann (8222319), Daiane Y. Tezuka (8565816), Carlos A. Montanari (7246898), Carina Lemke (8114774), Jürgen Bajorath (743714), Lorenzo Cianni (7246889), Jean F. R. Ribeiro (8565813), Erik Gilberg (3944126), Carla D. Lopes (8565819), Stefan Laufer (11558)   +14 more
core   +1 more source

Sedative Potential of L (+)‐Tartaric Acid: Behavioral Evidence With In Silico Insights Into Possible GABAergic Interaction

Brain and Behavior, Volume 16, Issue 11, November 2026.
ABSTRACT Purpose Insomnia is a prevalent neurological disorder often caused by stress, anxiety, and imbalances in the GABAergic system. Although benzodiazepines like diazepam (DZP) are commonly prescribed, their long‐term use is associated with adverse effects, including dependence and impaired coordination.
Sumaya Akter Bithi, Anike Chakrabarty, Khadija Akter, Chinmoy Kumar Saha, Mohammad Y. Alshahrani, Md. Arif Hossain, Emon Mia, Noshin Tasnim Yana, Afiya Ajmee, Proma Mandal, Md. Sakib Al Hasan, Muhammad Torequl Islam   +11 more
wiley   +1 more source

Properties of Algerian Medicinal Thyme Compounds: Simulation using SwissADME and SuperPred Servers for the in Silico Study of Pharmacokinetic Parameters and Bioactivity. [PDF]

A large number of medicinal plants are used for the curative and preventive treatment of many diseases. In this article, we are interested in the study of the biological properties of Algerian medicinal thyme compounds using in-silico approaches.
MECHACHTI , Manar, DJAHOUDI , Abdelghani, SOUDANI , Wafa, ZEROUAL , Nada Insaf, CHEGHIB, Nedjoua, LAREDJ, Hacene   +5 more
core   +1 more source

Schematic representation for non-additivity of SARs for trypanocidal activity.

, 2020
EC50 calculated for amastigote forms of T.cruzi (Tuhaluen strain). CC50 calculated for the LLCMK2 strain (host cell). Green areas highlight biochemical results. TPSA, ilogP, and Ali_Logs have been calculated with the swissADME online service [29].
Fabiana Rosini (769679), Fernanda dos Reis Rocho (7307753), Andrei Leitão (769676), Michael Gütschow (2467879), Sérgio de Albuquerque (769673), Christian Feldmann (8222319), Daiane Y. Tezuka (8565816), Carlos A. Montanari (7246898), Carina Lemke (8114774), Jürgen Bajorath (743714), Lorenzo Cianni (7246889), Jean F. R. Ribeiro (8565813), Erik Gilberg (3944126), Carla D. Lopes (8565819), Stefan Laufer (11558)   +14 more
core   +1 more source

In Silico Studies of Khellin and Related Furochromenes by Modified POM Analysis

Chemistry Proceedings
POM (Petra/Osiris/Molinspiration) analysis and related in silico tools are well-established methods used to evaluate the potential of molecules to become drug candidates by predicting their biological activity and calculating various physicochemical ...
Renata Gašparová
doaj   +1 more source

Quinoxaline–Triazole Hybrids: Exploring the Impact of Substituent Architecture on Cytotoxic Potency and Receptor Interaction

Chemistry &Biodiversity, Volume 23, Issue 11, November 2026.
A series of title compounds was synthesized, with 6e and 6k exhibiting the lowest IC50 values against MCF‐7, HeLa, and HepG2 cancer cell lines. Molecular docking and dynamics revealed strong binding to the adenosine A1 receptor (ΔG = –9.02 and –9.24 kcal/mol).
Bangar Reddy Vancha, Mandapalli Sreeshitha, Shaik Farheen Banu, Kamala Prasad Vasikarla, Satyanarayana Swamy Vyshnava, Mukhriddin Makhkamov, Parthiban Marimuthu, Jamoliddin Razzokov, Aminul Islam, Peddiahgari Vasu Govardhana Reddy   +9 more
wiley   +1 more source

FactoMineR-based multivariate analysis and SwissADME profiling of medicinal plants against cutaneous leishmaniasis

Future Journal of Pharmaceutical Sciences
Background To investigate medicinal plants used in the traditional treatment of cutaneous leishmaniasis using multivariate tests coupled with pharmacokinetic predictions in silico.
Amel Bouzabata, Mohamed L. Ashour, Leila Bouzabata, Eman R. Elsharkawy, Aya Guebli, Aya Grabsia, Zihad Bouslama, Geoffrey A. Cordell   +7 more
doaj   +1 more source

Integrated genomic and structural analysis of Acinetobacter baumannii biofilm and anti-biofilm studies with flavone

Medicine in Microecology
Acinetobacter baumannii is a clinically significant pathogen due to its rapid acquisition of multidrug resistance (MDR) and its robust biofilm-forming ability, which contributes to treatment failure.
Seetha Lakshmi Rajangam, Manoj Kumar Narasimhan   +1 more
doaj   +1 more source

Novel Carbazole–Acylthiourea Derivatives: Synthesis, Antimicrobial, Antioxidant, Hemocompatibility, Cytotoxicity, and ADME‐Tox Profiling

ChemistryOpen, Volume 15, Issue 11, November 2026.
We synthesized four novel carprofen‐derived carbazole–acylthiourea propanamides with selective antimicrobial activity against Staphylococcus aureus, Enterococcus faecalis, and Candida albicans. Compound 1a provides combined antioxidant and antihemolytic protection.
Carmen Limban, Ioana Cristina Marinaş, Mariana Carmen Chifiriuc, Miron Teodor Căproiu, Florea Dumitraşcu, Erzsébet‐Eleonóra Kapronczai, Irina Zarafu, Diana Camelia Nuţă, Petre Ioniţă, Speranţa Avram, Cătălina Mareş, Andra Maria Păun, Bogdan Mihai Cristea, Carmellina Daniela Bădiceanu, Ilinca Margareta Vlad, Maria Coandă, Delia Laura Popescu, Coralia Bleotu   +17 more
wiley   +1 more source

Компьютерный анализ фармокинетики и сходства с лекарствами основных компонентов эфирного масла Artemisia absintium

, 2022
Данный обзор представлен для ознакомления с бесплатным веб-ресурсом SwissADME, который позволяет вычислять физико-химические свойства, прогнозировать фармакокинетические параметры, лекарственную природу и совместимость с медицинской химией одной или ...
Черней, И.С.
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