In silico DFT study, molecular docking, and ADMET predictions of cytidine analogs with antimicrobial and anticancer properties

KM Rana, J Maowa, A Alam, S Dey, A Hosen… - In Silico …, 2021 - Springer
Nucleoside analogs contribute in pharmaceutical and clinical fields as medicinal agents and
approved drugs. This work focused to investigate the antimicrobial, anticancer activities, and …

In silico and POM analysis for potential antimicrobial agents of thymidine analogs by using molecular docking, molecular dynamics and ADMET profiling

MA Hosen, FA Qais, S Chtita, IA Rahman… - … Nucleotides & Nucleic …, 2023 - Taylor & Francis
Nucleoside analogs are an important, well-established class of clinically useful medicinal
agents that exhibit potent antimicrobial activity. Thus, we designed to explore the synthesis …

[PDF][PDF] Uridine derivatives: Antifungal, PASS outcomes, ADME/T, drug-likeliness, molecular docking and binding energy calculations

T Shamsuddin, MA Hosen, MS Alam… - Med. Sci. Int …, 2021 - researchgate.net
Several nucleoside derivatives are used as antifungal, antiviral, antibacterial, and anticancer
agents and have shown effective results against fungal, bacteria, viruses, and cancer. In this …

Synthesis, in silico prediction and in vitro evaluation of antimicrobial activity, dft calculation and theoretical investigation of novel xanthines and uracil containing …

S El-Kalyoubi, F Agili, WA Zordok… - International Journal of …, 2021 - mdpi.com
Novel xanthine and imidazolone derivatives were synthesized based on oxazolone
derivatives 2a-c as a key intermediate. The corresponding xanthine 3-5 and imidazolone …

Synthesis, identification, computer-aided docking studies, and ADMET prediction of novel benzimidazo-1, 2, 3-triazole based molecules as potential antimicrobial …

HRM Rashdan, AH Abdelmonsef, MM Abou-Krisha… - Molecules, 2021 - mdpi.com
2-azido-1 H-benzo [d] imidazole derivatives 1a, b were reacted with a β-ketoester such as
acetylacetone in the presence of sodium ethoxide to obtain the desired molecules 2a, b. The …

[PDF][PDF] Geometrical optimization, PASS prediction, molecular docking, and in silico ADMET studies of thymidine derivatives against FimH adhesin of Escherichia coli

MA Hosen, A Alam, M Islam, Y Fujii, Y Ozeki… - Bulg. Chem …, 2021 - bcc.bas.bg
Thymidine-containing derivatives are some of the most exigent analogs of drug molecules.
In this investigation, several 5ʹ-O-acyl thymidine derivatives (2–11) having different …

Synthesis, molecular docking, and in silico ADME prediction of some fused pyrazolo[1,5-a]pyrimidine and pyrazole derivatives as potential antimicrobial agents

AS Hassan, NM Morsy, HM Awad, A Ragab - Journal of the Iranian …, 2022 - Springer
Abstract Twenty compounds of pyrazolo [1, 5-a] pyrimidines 14a–j and pyrazole derivatives
as Schiff bases 16a–j have been synthesized by the reaction of 5-amino-pyrazole …

Design, synthesis, anticancer, antimicrobial activities and molecular docking studies of theophylline containing acetylenes and theophylline containing 1, 2, 3-triazoles …

RR Ruddarraju, AC Murugulla, R Kotla… - European journal of …, 2016 - Elsevier
A new series of theophylline containing acetylene derivatives (6a–6b and 7–13) and
theophylline containing 1, 2, 3-triazoles with variant nucleoside derivatives (20–32) have …

Docking, ADMET prediction, DFT analysis, synthesis, cytotoxicity, antibacterial screening and QSAR analysis of diarylpyrimidine derivatives

VK Singh, H Chaurasia, R Mishra, R Srivastava… - Journal of Molecular …, 2022 - Elsevier
A new series of 2, 4 disubstituted diarylpyrimidine derivatives has been designed,
synthesized and screened for their antibacterial activity. QSAR studies followed by …

DFT study, physicochemical, molecular docking, and ADMET predictions of some modified uridine derivatives

MZH Bulbul, MA Hosen, J Ferdous, TS Chowdhury… - International Journal of …, 2021 - ijnc.ir
Uridine derivatives are important scaffolds of many organic substances, and are now
drawing more and more interests to chemist and biochemist for the synthesis of new drugs …