Results 101 to 110 of about 10,449 (207)

Bioactivity of novel isoxazole-fused heterocycles: comprehensive antimicrobial, antioxidant activities, SwissADME predictions, molecular docking, and DFT analysis

Molecular Diversity
Abstract Among the foremost goals for organic chemists is to discover novel approaches for the synthesis of a particular heterocyclic and its design. Our approach focused on the vital precursor 4-acetyl-3-phenylisoxazol-5(4H)-one 3, as this molecule has an endocyclic carbonyl function in position 5 adjacent to the substituted acetyl function ...
Mohamed A M Abdel, Reheim, Moaz M, Abdou, Mohamed S A, El-Gaby, Mohammad Hasan, Al-Omari, Ahmed, Abu-Rayyan, Waleed H, Al-Assy, Hala M, Refat, Ahmed A M, Sarhan, Ibrahim S Abdel, Hafiz   +8 more
openaire   +2 more sources

Synthesis and molecular modelling of new donor-π-acceptor benzothiazole-carbazole-pyridine-based fluorescent chromophore

Results in Chemistry
The targeted benzothiazole-carbazole-pyridine dye (ThCzPy) was synthesized using a synthetic approach completed by the condensation of 6-(benzothiazol-2-yl)-3-formyl-9-hexyl-9H-carbazole (4) with 4-aminopyridine (5).
Khlood S. Abou-Melha
doaj   +1 more source

In silico studies and synthesis of Coumarin derivatives with Promising anticoagulant activity [PDF]

The absorption, distribution, metabolism, and excretion (ADME) properties of coumarin derivatives play a crucial role in their pharmacokinetic profiles and therapeutic efficacy.
Suchita G
core   +1 more source

Titania:an integrated tool for in silico molecular property prediction and NAM-based modeling [PDF]

Advances in drug discovery and material design rely heavily on in silico analysis of extensive compound datasets and accurate assessment of their properties and activities through computational methods.
Afantitis, Antreas, Antoniou, Maria, Koutroumpa, Nikoletta Maria, Kyprianou, Christoforos, Lynch, Iseult, Melagraki, Georgia, Papavasileiou, Konstantinos D., Sarimveis, Haralambos, Sidiropoulos, Nikolaos K., Tsoumanis, Andreas, Varsou, Dimitra Danai   +10 more
core   +1 more source

Exploring Anti-Angiogenic Potential of 1, 3, 4-Oxadiazole Derivatives of Substituted Benzoyl Chloride Via Swissadme Tool

International Journal of Latest Technology in Engineering Management & Applied Science
Anti-angiogenic therapy, a traditional strategy in cancer treatment, functions by restricting the formation of new blood vessels, thereby cutting off the supply of oxygen and nutrients to tumor cells. It primarily targets the vascular endothelial growth factor (VEGF) pathway, helping to suppress angiogenesis and improve the outcomes of immunotherapy ...
null Chaluvaraju K C, null Vani S Kumbar, null Swapna B, null Arun Kumar H S, null Gokul K   +4 more
openaire   +1 more source

SwissADME and pkCSM Webservers Predictors: an integrated Online Platform for Accurate and Comprehensive Predictions for In Silico ADME/T Properties of Artemisinin and its Derivatives

Kompleksnoe Ispolʹzovanie Mineralʹnogo syrʹâ/Complex Use of Mineral Resources/Mineraldik Shikisattardy Keshendi Paidalanu, 2022
In vivo ADME testing is costly, time-consuming, and puts animal lives at risk, whereas in silico ADME testing is safer, simpler, and faster. This study will use in silico methodologies from SwissADME and pkCSM as an integrated online platform for accurate and comprehensive predictions to determine In Silico ADME/T Properties of Artemisinin and its ...
openaire   +1 more source

Properties of Algerian Medicinal Thyme Compounds: Simulation using SwissADME and SuperPred Servers for the in Silico Study of Pharmacokinetic Parameters and Bioactivity. [PDF]

A large number of medicinal plants are used for the curative and preventive treatment of many diseases. In this article, we are interested in the study of the biological properties of Algerian medicinal thyme compounds using in-silico approaches.
CHEGHIB, Nedjoua, DJAHOUDI , Abdelghani, LAREDJ, Hacene, MECHACHTI , Manar, SOUDANI , Wafa, ZEROUAL , Nada Insaf   +5 more
core   +1 more source

In silico prediction of pharmacological and toxicological properties of terpenoids in Centaurea verutum essential oil

International Journal of Secondary Metabolite
Centaurea is the fourth largest genus within the Asteraceae family, comprising over 600 species distributed worldwide. This study aimed, for the first time, to utilize an in silico approach to predict the pharmacological and toxicological properties of ...
Ruba Joujeh, Dima Joujeh
doaj   +1 more source

New Coumarin Ring-Containing Ester Molecule: Facile Synthesis, Characterization, Computational Studies and SwissADME Prediction

Bitlis Eren Üniversitesi Fen Bilimleri Dergisi
The aim of the study was to synthesize 4-Coumarinyl-2-methylbenzoate, elucidate the reaction mechanism, perform quantum chemical calculations, and examine the swiss adme properties of the compound. 4-Coumarinyl-2-methylbenzoate compound was synthesized by nucleophilic substitution reaction.
openaire   +2 more sources

Molecular modelling and antimicrobial activity of newly synthesized benzothiazolo[3,2-a]pyrimidine clubbed thiazole derivatives

Heliyon
A series of benzothiazolopyrimidine-thiazole conjugates 7, 8, and 9 were produced through the reactions of 8-acetylbenzothiazolopyrimidine-thiosemicarbazone compound 6 with chloroacetone, (un)substituted phenacyl chlorides, and ethyl chloroacetate ...
Arwa Alharbi, Adel I. Alalawy, Shaker T. Alsharif, Alaa M. Alqahtani, Ali H. Alessa, Mansoor Alsahag, Ali Alisaac, Nashwa M. El-Metwaly   +7 more
doaj   +1 more source