[HTML][HTML] Investigating the potential of thiazolyl carbohydrazides derivatives as anti-Candida albicans agents: an intuition from molecular modelling, pharmacokinetic …

I Benjamin, CU Benson, SA Adalikwu, FA Nduoma… - Chemical Physics …, 2023 - Elsevier
With increasing incidences of antifungal resistance, biofilm formation, and its predilection for
vulnerable populations, Candida albicans have been reported to cause a wide range of …

Unlocking the enigma: spectroscopic insights, molecular modelling, molecular docking, simulation and MMPBSA analysis of L-ornithine

C Kumari, S Savita, VSJ Reeda, M Shahid… - Journal of Molecular …, 2024 - Elsevier
L-ornithine (APA) has been thoroughly investigated in quantum chemistry using vibrational
spectroscopy and density functional theory (DFT). The B3LYP/6-311++ G (d, p) basis set …

Synthesis, structure elucidation, SC-XRD/DFT, molecular modelling simulations and DNA binding studies of 3,5-diphenyl-4,5-dihydro-1H-pyrazole chalcones

G Mustafa, S Sabir, SH Sumrra, W Zafar… - Journal of …, 2023 - Taylor & Francis
Deoxyribonucleic acid (DNA) acts as the most important intracellular target for various drugs.
Exploring the DNA binding interactions of small bioactive molecules offers a structural …

Chlordiazepoxide against signalling, receptor and regulatory proteins of breast cancer: a structure-based in-silico approach

AA Alsaiari, AF Gharib, MM Bakhuraysah, AA Alrehaili… - Medical Oncology, 2024 - Springer
Among the most prevalent forms of cancer are breast, lung, colon-rectum, and prostate
cancers, and breast cancer is a major global health challenge, contributing to 2.26 million …

Design of new Mcl-1 inhibitors for cancer using fragments hybridization, molecular docking, and molecular dynamics studies

AA Alzain, FA Elbadwi, RM Mukhtar… - Journal of …, 2025 - Taylor & Francis
Apoptosis is a critical process that regulates cell survival and death and plays an essential
role in cancer development. The Bcl-2 protein family, including myeloid leukemia 1 (Mcl-1) …

Structural, Fukui, non-covalent analysis, molecular docking, free energy landscapes, and principle component analysis of biological active 1, 8-naphthalic anhydride

VS Jeba Reeda, JN CheerlinMishma, P Divya… - Spectroscopy …, 2024 - Taylor & Francis
The present investigation involved the utilization of density functional theory to quantum
chemical estimates and vibrational spectral evaluation of 1, 8-Naphthalic anhydride (NTAH) …

Integrative analysis discovers Imidurea as dual multitargeted inhibitor of CD69, CD40, SHP2, lysozyme, GATA3, cCBL, and S-cysteinase from SARS-CoV-2 and M …

S Ahmad, AP Singh, N Bano, K Raza, J Singh… - International Journal of …, 2024 - Elsevier
Two of the deadliest infectious diseases, COVID-19 and tuberculosis (TB), have combined to
establish a worldwide pandemic, wreaking havoc on economies and claiming countless …

Unrevealing the multitargeted potency of 3-1-BCMIYPPA against lung cancer structural maintenance and suppression proteins through pharmacokinetics, QM-DFT …

MA Alshehri, SA Asiri, N Helmi, HM Baeissa… - PLOS …, 2024 - journals.plos.org
Lung cancer, a relentless and challenging disease, demands unwavering attention in drug
design research. Single-target drugs have yielded limited success, unable to effectively …

Delineated 3-1-BenCarMethInYlPro-Phosphonic Acid's Adroit Activity against Lung Cancer through Multitargeted Docking, MM\GBSA, QM-DFT and Multiscale …

MA Hakami, A Hazazi, F Albloui, AF Gharib… - International Journal of …, 2024 - mdpi.com
Lung cancer is a pervasive and challenging disease with limited treatment options, with
global health challenges often present with complex molecular profiles necessitating the …

Delineating Pixantrone Maleate's adroit activity against cervical cancer proteins through multitargeted docking-based MM\GBSA, QM-DFT and MD simulation

HH Almasoudi, MH Nahari, AYM Alhazmi… - Plos one, 2023 - journals.plos.org
Cervical cancer poses a substantial worldwide health challenge, especially in low-and
middle-income nations, caused by high-risk types of human papillomavirus. It accounted for …