Application of computational biology and artificial intelligence technologies in cancer precision drug discovery

N Nagarajan, EKY Yapp, NQK Le… - BioMed research …, 2019 - Wiley Online Library
Artificial intelligence (AI) proves to have enormous potential in many areas of healthcare
including research and chemical discoveries. Using large amounts of aggregated data, the …

[HTML][HTML] Toxicodynamics of mycotoxins in the framework of food risk assessment—an in silico perspective

L Dellafiora, C Dall'Asta, G Galaverna - Toxins, 2018 - mdpi.com
Mycotoxins severely threaten the health of humans and animals. For this reason, many
countries have enforced regulations and recommendations to reduce the dietary exposure …

Structural and free energy landscape of novel mutations in ribosomal protein S1 (rpsA) associated with pyrazinamide resistance

MT Khan, A Khan, AU Rehman, Y Wang, K Akhtar… - Scientific Reports, 2019 - nature.com
Resistance to key first-line drugs is a major hurdle to achieve the global end tuberculosis
(TB) targets. A prodrug, pyrazinamide (PZA) is the only drug, effective in latent TB …

In silico functional, structural and pathogenicity analysis of missense single nucleotide polymorphisms in human MCM6 gene

MM Kamal, MS Mia, MO Faruque, MG Rabby… - Scientific Reports, 2024 - nature.com
Single nucleotide polymorphisms (SNPs) are one of the most common determinants and
potential biomarkers of human disease pathogenesis. SNPs could alter amino acid …

A profound computational study to prioritize the disease-causing mutations in PRPS1 gene

AK Agrahari, P Sneha, C George Priya Doss… - Metabolic Brain …, 2018 - Springer
Abstract Charcot-Marie-Tooth disease (CMT) is one of the most commonly inherited
congenital neurological disorders, affecting approximately 1 in 2500 in the US. About 80 …

[HTML][HTML] Novel ligand-based docking; molecular dynamic simulations; and absorption, distribution, metabolism, and excretion approach to analyzing potential …

S Vijayakumar, P Manogar, S Prabhu… - Journal of Pharmaceutical …, 2018 - Elsevier
Acetylcholinesterase (AChE) plays an important role in Alzheimer's disease (AD). The
excessive activity of AChE causes various neuronal problems, particularly dementia and …

Genetic epidemiology of glucose-6-phosphate dehydrogenase deficiency in the Arab world

CGP Doss, DR Alasmar, RI Bux, P Sneha, FD Bakhsh… - Scientific reports, 2016 - nature.com
A systematic search was implemented using four literature databases (PubMed, Embase,
Science Direct and Web of Science) to capture all the causative mutations of Glucose-6 …

[HTML][HTML] Emerging mutations in envelope protein of SARS-CoV-2 and their effect on thermodynamic properties

K Mou, M Abdalla, DQ Wei, MT Khan, MS Lodhi… - Informatics in medicine …, 2021 - Elsevier
Structural proteins of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) are
potential drug targets due to their role in the virus life cycle. The envelope (E) protein is one …

3D-QSAR, molecular docking, molecular dynamic simulation, and ADMET study of bioactive compounds against candida albicans

S Bouamrane, A Khaldan, H Hajji… - Moroccan Journal of …, 2022 - revues.imist.ma
Candida albicans has developed significant levels of resistance to traditional antifungals,
posing a danger to world health. In this research, the potential inhibitory of a class of twenty …

Quantum biochemical analysis of the binding interactions between a potential inhibitory drug and the Ebola viral glycoprotein

JM da Rocha, DMO Campos, SC Esmaile… - Journal of …, 2024 - Taylor & Francis
Ebola virus disease (EVD) causes outbreaks and epidemics in West Africa that persist until
today. The envelope glycoprotein of Ebola virus (GP) consists of two subunits, GP1 and …