Results 1 to 10 of about 31,497 (236)

Probing the potential of bioactive compounds of millets as an inhibitor for lifestyle diseases: molecular docking and simulation-based approach

Frontiers in Nutrition, 2023
Millets are becoming more popular as a healthy substitute for people with lifestyle disorders. They offer dietary fiber, polyphenols, fatty acids, minerals, vitamins, protein, and antioxidants.
Kajal Nagre, Nirupma Singh, Chandrika Ghoshal, Gitanjali Tandon, Mir Asif Iquebal, Tarsem Nain, Ram Swaroop Bana, Anita Meena   +7 more
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Mechanistic inhibition of Monkeypox and Marburg virus infection by O-rhamnosides and Kaempferol-o-rhamnosides derivatives: a new-fangled computational approach

Frontiers in Cellular and Infection Microbiology, 2023
The increasing incidence of Monkeypox virus (Mpox) and Marburg virus (MARV) infections worldwide presents a significant challenge to global health, as limited treatment options are currently available.
Md. Abdullah Al Mashud, Ajoy Kumer, Nobendu Mukerjee, Nobendu Mukerjee, Akhel Chandro, Swastika Maitra, Unesco Chakma, Unesco Chakma, Abhijit Dey, Shopnil Akash, Athanasiosis Alexiou, Athanasiosis Alexiou, Azmat Ali Khan, Amer M. Alanazi, Arabinda Ghosh, Kow-Tong Chen, Kow-Tong Chen, Rohit Sharma   +17 more
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Quantitative Structure-Activity relationship, Molecular Docking and ADMET Screening of Tetrahydroquinoline Derivatives as Anti-Small Cell Lung Cancer Agents

Eclética Química, 2023
Lung carcinoma (LC) is responsible for almost one-third of all cancer fatalities worldwide. Tetrahydroquinoline is an organic molecule that is the semi-hydrogenated derivative of quinoline and could be found in several naturally occurring compounds such ...
Ehimen Annastasia Erazua, Abel Kolawole Oyebamiji, Sunday Adewale Akintelu, Pelumi Daniel Adewole, Adedayo Adelakun, Babatunde Benjamin Adeleke   +5 more
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In Silico Insights into the Efficacy of Darjeeling Himalaya’s Traditional Fermented Beverages To Combat Various High-Altitude Sicknesses

Acta Universitatis Cibiniensis. Series E: Food Technology, 2023
This in silico study has been designed to validate ethnomedicinal properties of some Himalayan fermented ethnic beverages against varied high-altitude sicknesses.
Majumder Soumya, Chakraborty Sourav, Ghosh Arindam, Bhattacharya Malay   +3 more
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In Silico Insight to Identify Potential Inhibitors of BUB1B from Mushroom Bioactive Compounds to Prevent Breast Cancer Metastasis

Frontiers in Bioscience-Landmark, 2023
Background: Breast cancer is one of the most common types of cancer among women worldwide, and its metastasis is a significant cause of mortality. Therefore, identifying potential inhibitors of proteins involved in breast cancer metastasis is crucial for
Divya Mishra, Ashish Mishra, Sachchida nand Rai, Santosh kumar Singh, Emanuel Vamanu, Mohan P. Singh   +5 more
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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
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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
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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
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Studying the Biological Activity of Trans-[Cu (quin)2(EtOH)2] as Potent Antimicrobial Cu(II) Complex through Computational Investigations: DFT, ADMET and Molecular Docking

Frontiers in Bioscience-Landmark, 2023
Background: Trans-[Cu (quin)2(EtOH)2], a new copper (II) complex, was characterized using a variety of computational techniques to explore its biological role in pharmacological applications. Methods: The computational methods included density functional
Rageh K. Hussein, Ahmed M. El-Khayatt, Omar K. Al Duaij, Ahmed M. Alkaoud   +3 more
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In Silico Studies of Two Biphenyl Based Oxime Containing Ligands

Süleyman Demirel Üniversitesi Fen-Edebiyat Fakültesi Fen Dergisi, 2021
Two biphenyl based ligands were tested for their molecular docking, ADME and toxicity properties in silico. Molecular docking studies performed with two factors (VEGFR-2 and EGFRK) which are known to be effective in tumor growth. Two ligands were similar
Bülent Dede, Güvenç Görgülü
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