Results 31 to 40 of about 1,381,560 (302)

A New Hydrazide-Hydrazone Based Schiff Base: Synthesis, DFT Calculations, in Silico Pharmacokinetics and Toxicity, Inhibitory Activity Against Tau Aggregation and SARS-CoV-2 Mpro [PDF]

Iranian Journal of Chemistry & Chemical Engineering, 2023
We report here a new imine compound (Schiff base) with a hydrazide-hydrazone moiety, N'-(5-nitro-2-(piperidin-1-yl)benzylidene)benzohydrazide. The present work deals with synthesis, spectral and structural characterization, in silico drug-likeness ...
Songül Şahin, Necmi Dege
doaj   +1 more source

Biofilm reduction, in-vitro cytotoxicity and computational drug-likeness of selected phytochemicals to combat multidrug-resistant bacteria

Scientific African, 2023
Multidrug-resistant (MDR) bacteria in biofilms are frequently linked with persistent infections across healthcare settings, due to their virulence factors.
Itumeleng T. Baloyi, Idowu J. Adeosun, Francesca Bonvicini, Sekelwa Cosa   +3 more
doaj   +1 more source

Multifunctional effect of flavonoids from Millettia brandisiana against Alzheimer's disease pathogenesis

Heliyon, 2023
Alzheimer's disease (AD) is a neurodegenerative disorder characterized by cognitive impairment and neuronal death. Fifteen flavonoids from Millettia brandisiana were evaluated for the multifunctional effect against AD pathogenesis, including ...
Puguh Novi Arsito, Pornthip Waiwut, Chavi Yenjai, Supakorn Arthan, Orawan Monthakantirat, Natsajee Nualkaew, Pitchayakarn Takomthong, Chantana Boonyarat   +7 more
doaj   +1 more source

Copper-mediated synthesis of drug-like bicyclopentanes

Nature, 2020
Multicomponent reactions are relied on in both academic and industrial synthetic organic chemistry owing to their step- and atom-economy advantages over traditional synthetic sequences1. Recently, bicyclo[1.1.1]pentane (BCP) motifs have become valuable as pharmaceutical bioisosteres of benzene rings, and in particular 1,3-disubstituted BCP moieties ...
Xiaheng Zhang, Russell T. Smith, Chip Le, Stefan J. McCarver, Brock T. Shireman, Nicholas I. Carruthers, David W. C. MacMillan   +6 more
openaire   +3 more sources

In silico pharmacokinetic and toxicological properties prediction of bioactive compounds from Andrographis paniculata

National Journal of Physiology, Pharmacy and Pharmacology, 2020
Background: Andrographis paniculata used in Siddha system of medicine as nilavembu. The scientific rationale and possible pharmacokinetic and toxicological profile of ingredients responsible for the activity are yet to be explored.
Subash K R
doaj   +1 more source

Development of a new drug candidate for the inhibition of Lassa virus glycoprotein and nucleoprotein by modification of evodiamine as promising therapeutic agents

Frontiers in Microbiology, 2023
The Lassa virus (LASV), an RNA virus prevalent in West and Central Africa, causes severe hemorrhagic fever with a high fatality rate. However, no FDA-approved treatments or vaccines exist.
Shopnil Akash, Javiera Baeza, Javiera Baeza, Sajjat Mahmood, Nobendu Mukerjee, Nobendu Mukerjee, Vetriselvan Subramaniyan, Vetriselvan Subramaniyan, Md. Rezaul Islam, Gaurav Gupta, Gaurav Gupta, Vinibha Rajakumari, Suresh V. Chinni, Suresh V. Chinni, Gobinath Ramachawolran, Fayez M. Saleh, Ghadeer M. Albadrani, Amany A. Sayed, Mohamed M. Abdel-Daim, Mohamed M. Abdel-Daim   +19 more
doaj   +1 more source

Molecular docking studies, drug-likeness and in-silico ADMET prediction of some novel β-Amino alcohol grafted 1,4,5-trisubstituted 1,2,3-triazoles derivatives as elevators of p53 protein levels

Scientific African, 2020
Malaria is a killer disease caused by Plasmodium falciparum and is responsible for over a million death annually. Chloroquine, quinine, pyrimethamine, proguanil, artemisinin, atovaquone, and mefloquine are different kinds of drugs employed to treat the ...
Zakari Ya'u Ibrahim, Adamu Uzairu, Gideon Shallangwa, Stephen Abechi   +3 more
doaj   +1 more source

In silico identification of natural compounds against SARS-CoV-2 main protease from Chinese herbal medicines

Future Science OA, 2023
Aim: To determine natural compounds with inhibitory effects toward SARS-CoV-2 Mpro from Chinese herbal medicines. Materials & methods: ∼1200 natural compounds from 19 Chinese herbal medicines were collected.
Yi Kuang, Wenjing Shen, Xiaodong Ma, Ziwei Wang, Rui Xu, Qingqing Rao, Shengxiang Yang   +6 more
doaj   +1 more source

Structure-aware generation of drug-like molecules

CoRR, 2021
Structure-based drug design involves finding ligand molecules that exhibit structural and chemical complementarity to protein pockets. Deep generative methods have shown promise in proposing novel molecules from scratch (de-novo design), avoiding exhaustive virtual screening of chemical space. Most generative de-novo models fail to incorporate detailed
Drotár, Pavol, Jamasb, Arian Rokkum, Day, Ben, Cangea, Cătălina, Liò, Pietro   +4 more
openaire   +3 more sources

Descriptors, Physical Properties, and Drug-Likeness

, 2016
We have investigated techniques for distinguishing between drugs and nondrugs using a set of molecular descriptors derived from semiempirical molecular orbital (AM1) calculations.
Bernd Beck (2310691), Timothy Mitchell (40096), William King (3013917), Timothy Clark (425636), Torsten Schindler (3013920), Matthias Brüstle (3013923)   +5 more
core   +1 more source