Results 21 to 30 of about 96,143 (246)

Structure based de novo design of IspD inhibitors as anti-tubercular agents [PDF]

, 2012
Tuberculosis is one of the leading contagious diseases, caused by Mycobacterium tuberculosis. Despite improvements in anti-tubercular agents, it remains one of the most prevalent infectious diseases worldwide, responsible for a total of 1.6 million ...
Abhay T. Sangamwar, Gaurao V. Dhoke, Rahul P. Gangwal, Rohith Anand Varikoti, Venkata Krishnan Ramaswamy   +4 more
core   +2 more sources

VALUATION OF THE ANTI-LEISHMANIAL POTENTIAL OF SOME PROMINENT LEAD COMPOUNDS AGAINST PYRIDOXAL KINASE IN COMPLEX WITH ADENOSINE DIPHOSPHATE AND PYRIDOXINE: A COMPARATIVE STUDY [PDF]

Acta Scientifica Malaysia
More than twelve million individuals globally suffer from leishmaniasis, and an additional billion people are at risk in leishmaniasis prevalent areas. This work was motivated by the need to create drugs with high efficacies against leishmaniasis and to ...
Fabian Audu Ugbe, Abdullahi Muhammad Ayuba, Emmanuel Israel Edache, Anne Jibrin, Oluwagbemiga Tayo Amusan   +4 more
doaj   +1 more source

QSAR study for carcinogenicity in a large set of organic compounds [PDF]

, 2012
In our continuing efforts to find out acceptable Absorption, Distribution, Metabolization, Elimination and Toxicity (ADMET) properties of organic compounds, we establish linear QSAR models for the carcinogenic potential prediction of 1464 compounds taken
Castro, Eduardo Alberto, Comelli, Nieves Carolina, Duchowicz, Pablo Román, Ortiz, Erlinda del Valle   +3 more
core   +2 more sources

FP-ADMET: a compendium of fingerprint-based ADMET prediction models [PDF]

Journal of Cheminformatics, 2021
Abstract Motivation The absorption, distribution, metabolism, excretion, and toxicity (ADMET) of drugs plays a key role in determining which among the potential candidates are to be prioritized. In silico approaches based on machine learning methods are becoming increasing popular, but are nonetheless limited by the ...
openaire   +3 more sources

Virtual screening for NS5B inhibitors of Hepatitis C virus [PDF]

, 2012
Hepatitis C Virus (HCV) infection is a serious cause of chronic liver disease worldwide with more than 170 million infected individuals at a risk of developing significant morbidity and mortality.
Achuthsankar S. Nair, Amjesh R, Sugunan V.S.   +2 more
core   +2 more sources

Catastrophic Collision Between Obesity and COVID-19 Have Evoked the Computational Chemistry for Research in Silico Design of New CaMKKII Inhibitors Against Obesity by Using 3D-QSAR, Molecular Docking, and ADMET

Orbital: The Electronic Journal of Chemistry, 2021
The purpose of the paper is to discuss the various methods and computational approaches, which are used in computer-aided drug design. For this reason, pyrimidine and azaindole derivatives have been used to study the inhibitory activity of CaMKKII. It is
Halima HAJJI, Fatima En-nahli, Ilham Aanouz, Hanane Zaki, Tahar Lakhlifi, Mohammed Aziz Ajana, Mohammed Bouachrine   +6 more
doaj   +1 more source

A Report on Multi-Target Anti-Inflammatory Properties of Phytoconstituents from Monochoria hastata (Family: Pontederiaceae)

Molecules, 2021
This study aims to investigate the potential analgesic properties of the crude extract of Monochoria hastata (MH) leaves using in vivo experiments and in silico analysis.
Md Mazedul Haq, Md Arifur Rahman Chowdhury, Hilal Tayara, Ibrahim Abdelbaky, Md Shariful Islam, Kil To Chong, Sangyun Jeong   +6 more
doaj   +1 more source

Identification of potential SARS-CoV-2 main protease inhibitors from Ficus Carica Latex: An in-silico approach

Journal of Advanced Biotechnology and Experimental Therapeutics
SARS-CoV-2 (severe acute respiratory syndrome coronavirus 2) is the aetiological agent behind the current pandemic of coronavirus disease 2019 (COVID-19).
Md. Chayan Ali, Anjumana Jannati Nur, Mst. Shanzeda Khatun, Raju Dash, Md Mafizur Rahman, Mohammad Minnatul Karim   +5 more
doaj   +1 more source

Inhibition of IKKβ by celastrol and its analogues – an in silico and in vitro approach

Pharmaceutical Biology, 2017
Context: Alzheimer’s disease (AD) is the most common form of dementia affecting the aged population and neuroinflammation is one of the most observed AD pathologies.
Karpagam Veerappan, Sathishkumar Natarajan, Purushoth Ethiraj, Umashankar Vetrivel, Shila Samuel   +4 more
doaj   +1 more source

Exploring in silico drug design and pharmacokinetics study for identification of potent antidepressant agents [PDF]

Journal of Chemistry Letters, 2020
In furtherance to our previous study, in silico drug design and pharmacokinetics study were employed on some arylpiperazine derivatives as inhibitors of serotonin transporter (SERT) for identification of potential antidepressant agents.
Sabitu Babatunde Olasupo, Adamu Uzairu, Gideon Shallangwa, Sani Uba   +3 more
doaj   +1 more source