Multifunctional inhibitors of SARS-CoV-2 by MM/PBSA, essential dynamics, and molecular dynamic investigations

X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease

(2021) Sebastian Günther et al.   SCIENCE

Potential RNA-dependent RNA polymerase inhibitors as prospective therapeutics against SARS-CoV-2

(2020) Rudramani Pokhrel et al.   JOURNAL OF MEDICAL MICROBIOLOGY

Structure of Mpro from SARS-CoV-2 and discovery of its inhibitors

(2020) Zhenming Jin et al.   NATURE

Structure of the RNA-dependent RNA polymerase from COVID-19 virus

(2020) Yan Gao et al.   SCIENCE

COVID-19 cytokine storm: the interplay between inflammation and coagulation

(2020) Ricardo J Jose et al.   Lancet Respiratory Medicine

Molecular Insights Into SARS COV-2 Interaction With Cardiovascular Disease: Role of RAAS and MAPK Signaling

(2020) Zena Wehbe et al.   Frontiers in Pharmacology

The immune response and immune evasion characteristics in SARS-CoV, MERS-CoV, and SARS-CoV-2: Vaccine design strategies

(2020) Soheila Molaei et al.   INTERNATIONAL IMMUNOPHARMACOLOGY

Prospects for mucosal vaccine: shutting the door on SARS-CoV-2

(2020) Rajat Mudgal et al.   Human Vaccines & Immunotherapeutics

Current Landscape of Natural Products against Coronaviruses: Perspectives in COVID-19 Treatment and Anti-viral Mechanism

(2020) Jakaria Shawon et al.   CURRENT PHARMACEUTICAL DESIGN

Ensemble Docking Coupled to Linear Interaction Energy Calculations for Identification of Coronavirus Main Protease (3CLpro) Non-Covalent Small-Molecule Inhibitors

(2020) Marko Jukič et al.   MOLECULES

Limonoids from Citrus: Chemistry, anti-tumor potential, and other bioactivities

(2020) Yu-Sheng Shi et al.   Journal of Functional Foods

Human Coronavirus: Host-Pathogen Interaction

(2019) To Sing Fung et al.   Annual Review of Microbiology

Chemical diversity and activity profiles of HIV-1 reverse transcriptase inhibitors from plants

(2019) Kazhila C. Chinsembu   Revista Brasileira de Farmacognosia-Brazilian Journal of Pharmacognosy

Recent progress in the antiviral activity and mechanism study of pentacyclic triterpenoids and their derivatives

(2018) Sulong Xiao et al.   MEDICINAL RESEARCH REVIEWS

SWISS-MODEL: homology modelling of protein structures and complexes

(2018) Andrew Waterhouse et al.   NUCLEIC ACIDS RESEARCH

Nimbolide, a neem limonoid inhibits cytoprotective autophagy to activate apoptosis via modulation of the PI3K/Akt/GSK-3β signalling pathway in oral cancer

(2018) Josephraj Sophia et al.   Cell Death & Disease

Are RNA Viruses Candidate Agents for the Next Global Pandemic? A Review

(2017) R Carrasco-Hernandez et al.   ILAR JOURNAL

Recent progress in the chemistry and biology of limonoids

(2017) Yuanyuan Zhang et al.   RSC Advances

The Chemistry and Pharmacology of Citrus Limonoids

(2016) Roberta Gualdani et al.   MOLECULES

The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities

(2015) Samuel Genheden et al.   Expert Opinion on Drug Discovery

Azadirachtin-induced apoptosis involves lysosomal membrane permeabilization and cathepsin L release in Spodoptera frugiperda Sf9 cells

(2015) Zheng Wang et al.   INTERNATIONAL JOURNAL OF BIOCHEMISTRY & CELL BIOLOGY

Limonoids from Melia azedarach Fruits as Inhibitors of Flaviviruses and Mycobacterium tubercolosis

(2015) Giuseppina Sanna et al.   PLoS One

Triterpenoids as Novel Natural Inhibitors of Human Cathepsin L

(2014) Suelem D. Ramalho et al.   CHEMISTRY & BIODIVERSITY

g_mmpbsa—A GROMACS Tool for High-Throughput MM-PBSA Calculations

(2014) Rashmi Kumari et al.   Journal of Chemical Information and Modeling

Weakly Anti-inflammatory Limonoids from the Seeds of Xylocarpus rumphii

(2014) Chanin Sarigaputi et al.   JOURNAL OF NATURAL PRODUCTS

Molecular dynamics simulations give insight into d-glucose dioxidation at C2 and C3 by Agaricus meleagris pyranose dehydrogenase

(2013) Michael M. H. Graf et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

An Overview on Chemical Aspects and Potential Health Benefits of Limonoids and Their Derivatives

(2012) Rosa Tundis et al.   CRITICAL REVIEWS IN FOOD SCIENCE AND NUTRITION

Azadirachtin interacts with the tumor necrosis factor (TNF) binding domain of its receptors and inhibits TNF-induced biological responses.

(2012) Maikho Thoh et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Isolation of a Novel Coronavirus from a Man with Pneumonia in Saudi Arabia

(2012) Ali M. Zaki et al.   NEW ENGLAND JOURNAL OF MEDICINE

Genomic Characterization of a Newly Discovered Coronavirus Associated with Acute Respiratory Distress Syndrome in Humans

(2012) S. van Boheemen et al.   mBio

Melanogenesis Inhibitory, Anti-Inflammatory, and Chemopreventive Effects of Limonoids from the Seeds of Azadirachta indicia A. Juss. (Neem)

(2011) Toshihiro Akihisa et al.   Journal of Oleo Science

Anti-HIV activity of natural triterpenoids and hemisynthetic derivatives 2004–2009

(2010) Bruce K. Cassels et al.   PHYTOCHEMISTRY REVIEWS

Glycogen Synthase Kinase-3 Regulates the Phosphorylation of Severe Acute Respiratory Syndrome Coronavirus Nucleocapsid Protein and Viral Replication

(2008) Chia-Hsin Wu et al.   JOURNAL OF BIOLOGICAL CHEMISTRY