Molecular dynamics simulation of protein and protein–ligand complexes
R Shukla, T Tripathi - Computer-aided drug design, 2020 - Springer
Biomacromolecules, including proteins and their complexes, adopt multiple conformations
that are linked to their biological functions. Though some of the structural heterogeneity can …
that are linked to their biological functions. Though some of the structural heterogeneity can …
Manipulation and Exploitation Of Host Immune System by Pathogenic Mycobacterium Tuberculosis for its Advantage
Mycobacterium tuberculosis (Mtb) can become a long-term infection by evading the host
immune response. Coevolution of Mtb with humans has resulted in its ability to hijack the …
immune response. Coevolution of Mtb with humans has resulted in its ability to hijack the …
Molecular dynamics simulation, free energy landscape and binding free energy computations in exploration the anti-invasive activity of amygdalin against metastasis
K Al-Khafaji, TT Tok - Computer Methods and Programs in Biomedicine, 2020 - Elsevier
Background and objective Historically, amygdalin has been used as alternative medicine or
in vitro and in vivo studies, but no single study exists which discusses the structural …
in vitro and in vivo studies, but no single study exists which discusses the structural …
A pro-oxidant property of vitamin C to overcome the burden of latent Mycobacterium tuberculosis infection: A cross-talk review with Fenton reaction
P Gaglani, M Dwivedi, TK Upadhyay… - Frontiers in Cellular …, 2023 - frontiersin.org
Tuberculosis (TB), caused by the bacillus M. tuberculosis, is one of the deadliest infectious
illnesses of our day, along with HIV and malaria. Chemotherapy, the cornerstone of TB …
illnesses of our day, along with HIV and malaria. Chemotherapy, the cornerstone of TB …
Virtual screening, pharmacokinetics, molecular dynamics and binding free energy analysis for small natural molecules against cyclin-dependent kinase 5 for …
Alzheimer's disease (AD) is a progressive neurodegenerative disorder and characterized by
brain cell death, memory loss and is the most common form of dementia. Although AD has …
brain cell death, memory loss and is the most common form of dementia. Although AD has …
Identification of novel small molecules against GSK3β for Alzheimer's disease using chemoinformatics approach
Alzheimer's disease is a rapidly increasing neurodegenerative disease. It is a multifactorial
disease and also a global threat. Several enzymes are implicated in the disease in which …
disease and also a global threat. Several enzymes are implicated in the disease in which …
In silico screening of deleterious single nucleotide polymorphisms (SNPs) and molecular dynamics simulation of disease associated mutations in gene responsible …
Solute carrier family 24 member 5 (SLC24A5) is a gene that is associated with
oculocutaneous albinism type 6 (OCA6) disorder and is involved in skin and hair …
oculocutaneous albinism type 6 (OCA6) disorder and is involved in skin and hair …
Proteomic characterization of Mycobacterium tuberculosis reveals potential targets of bostrycin
P Yuan, L He, D Chen, Y Sun, Z Ge, D Shen, Y Lu - Journal of proteomics, 2020 - Elsevier
Tuberculosis (TB) is caused by bacterial pathogen Mycobacterium tuberculosis (Mtb) and
remains a major health problem worldwide. The increasing prevalence of drug-resistant Mtb …
remains a major health problem worldwide. The increasing prevalence of drug-resistant Mtb …
[HTML][HTML] Pharmacologic ascorbate as a pro-drug for hydrogen peroxide release to kill mycobacteria
Z Pei, K Wu, Z Li, C Li, L Zeng, F Li, N Pei, H Liu… - Biomedicine & …, 2019 - Elsevier
Background and purpose Tuberculosis is one of the most highly fatal diseases worldwide,
and one-third of the world's population has been infected with Mycobacterium tuberculosis …
and one-third of the world's population has been infected with Mycobacterium tuberculosis …
In silico identification of mimicking molecule(s) triggering von Willebrand factor in human: a molecular drug target for regulating coagulation pathway
Blood coagulation is a complex and dynamic process wherein the body activates its
emergency mechanism to stop bleeding and wound healing via the interactions of …
emergency mechanism to stop bleeding and wound healing via the interactions of …