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Dynamic information of the time-dependent tobullian biomolecular structure using a high-accuracy size-dependent theory.

Zhang, Xianwen Shamsodin, Milad Wang, Hanying NoormohammadiArani, Omid Khan, Aqib Mashood Habibi, Mostafa Al-Furjan, M S H

Published in Journal of biomolecular structure & dynamics

As the most rigid cytoskeletal filaments, tubulin-labeled microtubules bear compressive forces in living cells, balancing the tensile forces within the cytoskeleton to maintain the cell shape. The current structure is often under several environmental conditions as well as various dynamic or static loads that can decrease the stability of the visco...

Cirsimaritin, a lung squamous carcinoma cells (NCIH-520) proliferation inhibitor.

Pathak, Gauri Singh, Shilpi Kumari, Priyanka Raza, Waseem Hussain, Yusuf Meena, Abha

Published in Journal of biomolecular structure & dynamics

Cirsimaritin is a dimethoxy flavone, which is present in Ocimum sanctum, Microtea debilis, Artemisia judaica, Cirsium japonicum, and Lithocarpus dealbatus. Its antiproliferative potential has been explored in breast and gall bladder cancer cell lines. However, no reports are available on skin and squamous lung carcinoma. Also, the complete mode of ...

An in-silico evaluation of different Saikosaponins for their potency against SARS-CoV-2 using NSP15 and fusion spike gly...

Sinha, Saurabh K Shakya, Anshul Prasad, Satyendra K Singh, Shashikant Gurav, Nilambari S Prasad, Rupali S Gurav, Shailendra S

Published in Journal of biomolecular structure & dynamics

The Public Health Emergency of International Concern declared the widespread outbreak of SARS-CoV-2 as a global pandemic emergency, which has resulted in 1,773,086 confirmed cases including 111,652 human deaths, as on 13 April 2020, as reported to World Health Organization. As of now, there are no vaccines or antiviral drugs declared to be official...

An investigation into the identification of potential inhibitors of SARS-CoV-2 main protease using molecular docking stu...

Das, Sourav Sarmah, Sharat Lyndem, Sona Singha Roy, Atanu

Published in Journal of biomolecular structure & dynamics

A new strain of a novel infectious disease affecting millions of people, caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has recently been declared as a pandemic by the World Health Organization (WHO). Currently, several clinical trials are underway to identify specific drugs for the treatment of this novel virus. The inhibit...

Andrographolide as a potential inhibitor of SARS-CoV-2 main protease: an in silico approach.

Enmozhi, Sukanth Kumar Raja, Kavitha Sebastine, Irudhayasamy Joseph, Jerrine

Published in Journal of biomolecular structure & dynamics

SARS-CoV-2 virus which caused the global pandemic the Coronavirus Disease- 2019 (COVID-2019) has infected about 1,203,959 patients and brought forth death rate about 64,788 among 206 countries as mentioned by WHO in the month of April 2020. The clinical trials are underway for Remdesivir, an investigational anti-viral drug from Gilead Sciences. Ant...

Natural products may interfere with SARS-CoV-2 attachment to the host cell.

Elfiky, Abdo A

Published in Journal of biomolecular structure & dynamics

SARS-CoV-2 has been emerged in December 2019 in China, causing deadly (5% mortality) pandemic pneumonia, termed COVID-19. More than one host-cell receptor is reported to be recognized by the viral spike protein, among them is the cell-surface Heat Shock Protein A5 (HSPA5), also termed GRP78 or BiP. Upon viral infection, HSPA5 is upregulated, then t...

Synthesis of Ni0.5Co0.5-xCdxFe1.78Nd0.02O4 (x ≤ 0.25) nanofibers by using electrospinning technique induce anti-cancer a...

Alahmari, F Rehman, S Almessiere, M Khan, F A Slimani, Y Baykal, A

Published in Journal of biomolecular structure & dynamics

Here we report the electrospinning synthesis of Cd-substituted Ni-Co ferrite Ni0.5Co0.5-xCdxFe1.78Nd0.02O4 (x ≤ 0.25) nanofiber (NFs) with a very low concentration of Nd as a dopant. The structure and surface morphology of the Ni0.5Co0.5-xCdxFe1.78Nd0.02O4 (x ≤ 0.25) NFs were analyzed by X-ray powder pattern (XRD), transmission and scanning electro...

Identification of new anti-nCoV drug chemical compounds from Indian spices exploiting SARS-CoV-2 main protease as target...

Kundu, Debanjan Selvaraj, Chandrabose Singh, Sanjeev Kumar Dubey, Vikash Kumar

Published in Journal of biomolecular structure & dynamics

The 2019-novel coronavirus (nCoV) has caused a global health crisis by causing coronavirus disease-19 (COVID-19) pandemic in the human population. The unavailability of specific vaccines and anti-viral drug for nCoV, science demands sincere efforts in the field of drug design and discovery for COVID-19. The novel coronavirus main protease (SARS-CoV...

FDA-approved thiol-reacting drugs that potentially bind into the SARS-CoV-2 main protease, essential for viral replicati...

Lobo-Galo, Naún Terrazas-López, Manuel Martínez-Martínez, Alejandro Díaz-Sánchez, Ángel Gabriel

Published in Journal of biomolecular structure & dynamics

Emergent novel SARS-CoV-2 is responsible for the current pandemic outbreak of severe acute respiratory syndrome with high mortality among the symptomatic population worldwide. Given the absence of a current vaccine or specific antiviral treatment, it is urgent to search for FDA-approved drugs that can potentially inhibit essential viral enzymes. Th...

To be ionized or not to be ionized: the vital role of physicochemical properties of galbanic acid derivatives in AChE as...

Ebadi, Ahmad Olyaie, Seyed Sajad Dastan, Dara

Published in Journal of biomolecular structure & dynamics

Alzheimer's disease is a progressive neurodegenerative disorder and patients suffer from memory loss, a decline in language skill and impairment in other cognitive functions. In the cholinergic hypothesis, dysfunction of cholinergic neurons especially in the hippocampus and cerebral cortex contributes to cognitive decline in patients. So agents tha...

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