Computational approaches in preclinical studies on drug discovery and development

F Wu, Y Zhou, L Li, X Shen, G Chen, X Wang… - Frontiers in …, 2020 - frontiersin.org
Because undesirable pharmacokinetics and toxicity are significant reasons for the failure of
drug development in the costly late stage, it has been widely recognized that drug ADMET …

Inflammation and metabolism in cancer cell—mitochondria key player

M Neagu, C Constantin, ID Popescu, D Zipeto… - Frontiers in …, 2019 - frontiersin.org
Cancer metabolism is an essential aspect of tumorigenesis, as cancer cells have increased
energy requirements in comparison to normal cells. Thus, an enhanced metabolism is …

Fungal enzymes for the degradation of polyethylene: Molecular docking simulation and biodegradation pathway proposal

E Santacruz-Juárez, RE Buendia-Corona… - Journal of Hazardous …, 2021 - Elsevier
Polyethylene (PE) is one of the most highly consumed petroleum-based polymers and its
accumulation as waste causes environmental pollution. In this sense, the use of …

Defining the Role of Isoeugenol from Ocimum tenuiflorum against Diabetes Mellitus-Linked Alzheimer's Disease through Network Pharmacology and Computational …

RM Martiz, SM Patil, M Abdulaziz, A Babalghith… - Molecules, 2022 - mdpi.com
The present study involves the integrated network pharmacology and phytoinformatics-
based investigation of phytocompounds from Ocimum tenuiflorum against diabetes mellitus …

Competitive glucose metabolism as a target to boost bladder cancer immunotherapy

J Afonso, LL Santos, A Longatto-Filho… - Nature Reviews …, 2020 - nature.com
Bladder cancer—the tenth most frequent cancer worldwide—has a heterogeneous natural
history and clinical behaviour. The predominant histological subtype, urothelial bladder …

Unveiling the intricate supramolecular chemistry of γ-cyclodextrin-epigallocatechin gallate inclusion complexes

P Kumar, VK Bhardwaj, R Purohit - Industrial & Engineering …, 2024 - ACS Publications
Green tea's main polyphenol, epigallocatechin-gallate (EgCg), garners attention for diverse
health-promoting properties. Due to the limited bioavailability of EgCg, drug formulation …

Promising phytochemicals of traditional Indian herbal steam inhalation therapy to combat COVID-19–An in silico study

S Gowrishankar, S Muthumanickam… - Food and Chemical …, 2021 - Elsevier
Background COVID-19, the presently prevailing global public health emergency has
culminated in international instability in economy. This unprecedented pandemic outbreak …

[PDF][PDF] Macroalgae bioactive compounds for the potential antiviral of SARS-CoV-2: An in silico study

H Padmi, VD Kharisma, ANM Ansori… - J Pure Appl …, 2022 - researchgate.net
Abstract Coronavirus disease (COVID-19), which was due to novel coronavirus was
detected in December 2019 in Wuhan, China for the first time and spread rapidly became a …

[HTML][HTML] COVID-19: Rational discovery of the therapeutic potential of Melatonin as a SARS-CoV-2 main Protease Inhibitor

EL Feitosa, FTDSS Júnior, JADON Neto… - … journal of medical …, 2020 - ncbi.nlm.nih.gov
The SARS-CoV-2 spread quickly across the globe. The World Health Organization (WHO)
on March 11 declared COVID-19 a pandemic. The mortality rate, hospital disorders and …

In silico Prediction, Characterization, Molecular Docking, and Dynamic Studies on Fungal SDRs as Novel Targets for Searching Potential Fungicides Against …

M Aamir, VK Singh, MK Dubey, M Meena… - Frontiers in …, 2018 - frontiersin.org
Vascular wilt of tomato caused by Fusarium oxysporum f. sp. lycopersici (FOL) is one of the
most devastating diseases, that delimits the tomato production worldwide. Fungal short …