Browsing by Subject "MD simulation"
Now showing items 1-8 of 8
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Discovery of plant-based phytochemical�as effective antivirals that target the non-structural protein C of the Nipah virus through computational methods
(Taylor and Francis Ltd., 2023-05-24)Nipah Virus (NiV) belongs to the Paramyxoviridae family and was first identified during an outbreak in Malaysia. Some initial symptoms include mild fever, headache and sore throat, which could escalate to respiratory illness ... -
Discovery of potent inhibitors targeting Glutathione S-transferase of Wuchereria bancrofti: a step toward the development of effective anti-filariasis drugs
(Institute for Ionics, 2023-02-16)Lymphatic filariasis (LF) is one of the major health problems for the human kind in developing countries including India. LF is caused by three major nematodes namely Wuchereria bancrofti, Brugia malayi, and Brugia timori. ... -
Identification of potential natural inhibitors of SARS-CoV2 main protease by molecular docking and simulation studies
(Taylor and Francis Ltd., 2020)Coronaviruses are contagious pathogens primarily responsible for respiratory and intestinal infections. Research efforts to develop antiviral agents against coronavirus demonstrated the main protease (Mpro) protein may ... -
Identification of potential natural inhibitors of SARS-CoV2 main protease by molecular docking and simulation studies
(Taylor and Francis Ltd., 2020-06-01)Coronaviruses are contagious pathogens primarily responsible for respiratory and intestinal infections. Research efforts to develop antiviral agents against coronavirus demonstrated the main protease (Mpro) protein may ... -
Molecular dynamics and 3D-QSAR studies on indazole derivatives as HIF-1? inhibitors
(Taylor and Francis Ltd., 2022-03-23)Hypoxia-inducible factor (HIF) is a transcriptional factor which plays a crucial role in tumour metastasis thereby responsible for development of various forms of cancers. Indazole derivatives have been reported in the ... -
Novel Eubacterium rectale inhibitor from Coriandrum sativum L. for possible prevention of colorectal cancer: a computational approach
(Taylor and Francis Ltd., 2022-10-20)This research aims to screen out the effective bioactive compounds from Coriander (Coriandrum sativum L.), which may be novel potential inhibitors of Eubacterium rectale for the prevention of colorectal cancer (CRC). A ... -
Structural, functional and evolutionary analysis of wheat WRKY45 protein: a combined bioinformatics and MD simulation approach
(Akademiai Kiado ZRt., 2023-06-01)Bread wheat (Triticum aestivum L.) is the world's as well as India�s second-most important cereal crop. It is an allohexaploid composed of three homeologous sub-genomes (AA, BB, and DD), which is a constraint in determining ... -
Synthesis of exfoliated multilayer graphene and its putative interactions with SARS-CoV-2 virus investigated through computational studies
(Taylor and Francis Ltd., 2020-09-11)Our work investigates the interaction of synthesized graphene with the SARS-CoV-2 virus using molecular docking and molecular dynamics (MD) simulation method. The layer dependent inhibitory effect of graphene nanosheets ...