Updates on drug designing approach through computational strategies: a review

I Azad, T Khan, N Ahmad, AR Khan, Y Akhter - Future Science OA, 2023 - Taylor & Francis
The drug discovery and development (DDD) process in pursuit of novel drug candidates is a
challenging procedure requiring lots of time and resources. Therefore, computer-aided drug …

In vitro potential antiviral SARS-CoV-19-activity of natural product thymohydroquinone and dithymoquinone from Nigella sativa

ER Esharkawy, F Almalki, TB Hadda - Bioorganic Chemistry, 2022 - Elsevier
Inflammation, oxidation, and compromised immunity all increase the dangers of COVID-19,
whereas many pharmaceutical protocols may lead to increased immunity such as ingesting …

Potential SARS-CoV-2 RdRp inhibitors of cytidine derivatives: Molecular docking, molecular dynamic simulations, ADMET, and POM analyses for the identification of …

S MA Kawsar, MA Hosen, S Ahmad, Y El Bakri… - PLoS …, 2022 - journals.plos.org
The RNA-dependent RNA polymerase (RdRp) of SARS-CoV-2 is one of the optimum targets
for antiviral drug design and development. The hydroxyl groups of cytidine structures were …

Artificial intelligence assisted pharmacophore design for philadelphia chromosome-positive leukemia with gamma-tocotrienol: A toxicity comparison approach with …

M Naveed, N Ain, T Aziz, K Javed, MA Shabbir… - Biomedicines, 2023 - mdpi.com
BCR-ABL1 is a fusion protein as a result of a unique chromosomal translocation (producing
the so-called Philadelphia chromosome) that serves as a clinical biomarker primarily for …

Antimigraine activity of Asarinin by OPRM1 pathway with multifaceted impacts through network analysis

R Rushendran, V Chitra - Scientific Reports, 2024 - nature.com
Migraine is a debilitating neurological disorder impacting millions worldwide. Calcitonin
Gene-Related Peptide (CGRP) has emerged as a key player in migraine pathophysiology …

Synthesis, structural, biocomputational modeling and antifungal activity of novel armed pyrazoles

A Titi, R Touzani, A Moliterni, TB Hadda… - Journal of Molecular …, 2022 - Elsevier
Nowadays, facile and short synthesis of new antifungal pyrazole-derivatives ligands has
attracted increasing attention due to their simplicity and effectiveness. In here, we have …

Green synthesis, antibacterial and antifungal evaluation of new thiazolidine-2, 4-dione derivatives: molecular dynamic simulation, POM study and identification of …

S Ahmed, AR Bhat, AK Rahiman… - Journal of …, 2023 - Taylor & Francis
In this study, a series of thiazolidine-2, 4-dione derivatives 3a–i were synthesized and
evaluated for antibacterial activity against Gram-positive and Gram-negative strains of …

QSAR, simulation techniques, and ADMET/pharmacokinetics assessment of a set of compounds that target MAO-B as anti-Alzheimer agent

A Ajala, A Uzairu, GA Shallangwa… - Future Journal of …, 2023 - Springer
Background Alzheimer's disease (AD), the most common cause of dementia in the elderly, is
a progressive neurodegenerative disorder that gradually affects cognitive function and …

Synthesis, molecular modeling Insights, and anticancer assessment of novel polyfunctionalized Pyridine congeners

MG Abouelenein, AA El-Rashedy, HM Awad… - Bioorganic …, 2023 - Elsevier
The present study describes synthesizing a novel series of polyfunctionalized pyridine
congeners 1–18 and assessed for cytotoxic efficacies versus HCT-116, MCF-7, and HepG-2 …

Chelation of Zinc with Biogenic Amino Acids: Description of Properties Using Balaban Index, Assessment of Biological Activity on Spirostomum Ambiguum Cellular …

AV Marukhlenko, MA Morozova, AMJ Mbarga… - Pharmaceuticals, 2022 - mdpi.com
The complexation of biogenic molecules with metals is the widespread strategy in screening
for new pharmaceuticals with improved therapeutic and physicochemical properties. This …