Results 11 to 20 of about 10,449 (207)

In Silico, SwissADME, and DFT Studies of Newly Synthesized Oxindole Derivatives Followed by Antioxidant Studies

Journal of Chemistry, 2023
The compounds were synthesized by refluxing 6-chlorooxindole with 2,3-dichlorobenzaldehyde and 2,6-dichlorobenzaldehyde in the presence of piperidine as a catalyst and characterized by spectroscopic analysis using 1H NMR, 13C NMR, and mass spectrometry ...
Abdur Rauf, Haroon Khan, Momin Khan, Ali Abusharha, Goncagül Serdaroğlu, Maria Daglia   +5 more
doaj   +7 more sources

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   +2 more sources

Xanthones, A Promising Anti-Inflammatory Scaffold: Structure, Activity, and Drug Likeness Analysis

Molecules, 2020
Inflammation is the body’s self-protective response to multiple stimulus, from external harmful substances to internal danger signals released after trauma or cell dysfunction.
Zheling Feng, Xiuqiang Lu, Lishe Gan, Qingwen Zhang, Ligen Lin   +4 more
doaj   +1 more source

The Bioavailability Prediction and Screening Phytochemicals of Sansevieria Trifasciata Leaves Extract [PDF]

MATEC Web of Conferences, 2022
Leaves and rhizomes of Sansevieria trifasciata are used to treat some infectious diseases and have anti-diabetes potential. Active compounds and their bioavailability are not known yet.
Oomariyah Nur, Dijk Gertian van
doaj   +1 more source

Prediction of Pharmacokinetics Parameter and Molecular Docking Study of Antidiabetic Compounds from Syzygium polyanthum and Syzygium cumini

Jurnal Kimia Sains dan Aplikasi, 2020
Syzygium polyanthum leaf extract and Syzygium cumini herbs extract have been reported to have antidiabetic activity. This study aimed to predict the molecular target of chemical constituents of S. polyanthum and S.
Widia Wati, Gunawan Pamudji Widodo, Rina Herowati   +2 more
doaj   +1 more source

In Silico ADME/T Properties of Quinine Derivatives using SwissADME and pkCSM Webservers

International Journal of TROPICAL DISEASE & Health, 2021
Aim: Malaria is among the most devastating and widespread tropical parasitic diseases. To overcome antimalarial drug resistance, new drugs need to be developed. This study is designed to establish the pharmacokinetic profile and toxicity of nine quinine derivatives as potential antimalarial drugs using in silico approaches by SwissADME and pkCSM.
Pierre O. Lohohola, Blaise M. Mbala, Sylvie-Mireille N. Bambi, Dani T. Mawete, Aristote Matondo, Jean Gonfi M. Mvondo   +5 more
openaire   +2 more sources

A Supramolecular Approach to Structure-Based Design with A Focus on Synthons Hierarchy in Ornithine-Derived Ligands: Review, Synthesis, Experimental and in Silico Studies

Molecules, 2020
The success of innovative drugs depends on an interdisciplinary and holistic approach to their design and development. The supramolecular architecture of living systems is controlled by non-covalent interactions to a very large extent.
Joanna Bojarska, Milan Remko, Martin Breza, Izabela D. Madura, Krzysztof Kaczmarek, Janusz Zabrocki, Wojciech M. Wolf   +6 more
doaj   +1 more source

3-[5-(1H-Indol-3-ylmethylene)-4-oxo-2-thioxothiazolidin-3-yl]-propionic Acid as a Potential Polypharmacological Agent

Scientia Pharmaceutica, 2023
Searching for new types of biological activities among preliminarily identified hit compounds is a key challenge in modern medicinal chemistry. In our study, a previously studied 3-[5-(1H-indol-3-ylmethylene)-4-oxo-2-thioxothiazolidin-3-yl]-propionic ...
Yulian Konechnyi, Andrii Lozynskyi, Iryna Ivasechko, Tetiana Dumych, Solomiya Paryzhak, Oksana Hrushka, Ulyana Partyka, Iryna Pasichnyuk, Dmytro Khylyuk, Roman Lesyk   +9 more
doaj   +1 more source

Artificial Intelligence approach to verify irrationality of FDCs listed by CDSCO [PDF]

, 2023
Various Artificial Intelligence (AI) tools were utilized to verify the irrationality of Fixed-Dose-Combinations (FDCs) which were already proven irrational by CDSCO.
Kumari, Anshu, Rana, Shiwank, Thakur, Ayush   +2 more
core   +2 more sources

SwissADME predictions of pharmacokinetics and drug-likeness properties of small molecules present in Spirulina platensis

IOP Conference Series: Earth and Environmental Science, 2021
Abstract Spirulina platensis is a microalga that is easy to cultivate. Spirulina platensis contains high antioxidants sourced from chemical compounds. Antioxidants can protect against oxidative stress and degenerative diseases. This study aimed to evaluate the chemical profiles of S.
P H Riyadi, null Romadhon, I D Sari, R A Kurniasih, T W Agustini, F Swastawati, V E Herawati, W A Tanod   +7 more
openaire   +1 more source