Unravelling lead antiviral phytochemicals for the inhibition of SARS-CoV-2 Mpro enzyme through in silico approach

AB Gurung, MA Ali, J Lee, MA Farah, KM Al-Anazi - Life sciences, 2020 - Elsevier
Abstract A new SARS coronavirus (SARS-CoV-2) belonging to the genus Betacoronavirus
has caused a pandemic known as COVID-19. Among coronaviruses, the main protease (M …

Schiff base derivatives against monkeypox virus: Synthesis, in silico, MM-GBSA and SAR properties

H Karataş, HK Kiliç, B Tüzün, Z Kökbudak - Journal of Molecular Structure, 2024 - Elsevier
Schiff base-bearing molecules have been reported to exhibit potent biological activities;
Therefore, the synthesis and applications of these molecules are of great importance. In this …

Theoretical calculations of molecular descriptors for anticancer activities of 1, 2, 3-triazole-pyrimidine derivatives against gastric cancer cell line (MGC-803): DFT …

RO Oyewole, AK Oyebamiji, B Semire - Heliyon, 2020 - cell.com
Abstracts This work used quantum chemical method via DFT to calculate molecular
descriptors for the development of QSAR model to predict bioactivity (IC 50-50% inhibition …

Identification of molecular mechanisms underlying the therapeutic effects of Celosia Cristata on immunoglobulin nephropathy

A Rehman, F Noor, I Fatima, M Qasim, M Liao - Computers in Biology and …, 2022 - Elsevier
Immunoglobulin A (IgA) nephropathy also known as Berger's disease, is a silent monster
and perhaps the most prevalent glomerulonephritis that often accounts for end-stage kidney …

In silico molecular docking and ADME/T analysis of plant compounds against IL17A and IL18 targets in gouty arthritis

S Hari - Journal of Applied Pharmaceutical Science, 2019 - japsonline.com
Accumulation of urate crystals and subsequent inflammation are the major cause of
pathogenesis of gout. Two pro inflammatory cytokines IL17A and IL18 are upregulated in the …

An Allosteric Inhibitory Potential of Triterpenes from Combretum racemosum on the Structural and Functional Dynamics of Plasmodium falciparum Lactate …

WM Oluyemi, BB Samuel, AT Adewumi… - Chemistry & …, 2022 - Wiley Online Library
Multidrug resistance is a significant drawback in malaria treatment, and mutations in the
active sites of the many critical antimalarial drug targets have remained challenging …

[PDF][PDF] Phytochemical and antibacterial investigation of Moringa oleifera seed: experimental and computational approaches

SA Akintelu, AS Folorunso, AK Oyebamiji - Eclética Química, 2021 - redalyc.org
The advent of antibiotic resistance and the growth of new strains of bacteria are of great
concern to the world health sectors. Effective treatment of the infections caused by these …

β-Amyrin and Benzene-1, 2, 4-trimethyl from Euphorbia hirta L. and Nauclea latifolia (Smith) Leaves Induce Dauer Diapause via Antagonist Inhibition of daf-12 …

OT Ogunmefun, OA Ogunojemite… - And Nauclea Latifolia …, 2023 - papers.ssrn.com
Introduction: Drug development in many countriesbegins with medicinal plants usage as
valuable materials. Euphorbia hirta (EH) and Nauclea latifolia (NL) are important medicinal …

[PDF][PDF] Computational and experimental studies on antimicrobial activity of the bark of annona muricata against some selected human pathogenic bacteria and fungi

E Babawale, O Samuel, O Ibrahim… - Int. J. Modern Chem, 2019 - researchgate.net
Medicinal plants have traditionally provided a source of hope for novel drug compounds with
effectiveness to combat antimicrobial resistance, as plant herbal mixtures have made large …

Biological evaluation of selected metronidazole derivatives as anti-nitroreductase via in silico approach

MD Adeoye, AK Oyebamiji, MA Ashiru… - Eclética …, 2022 - revista.iq.unesp.br
Abstract The 1-(2-hydroxyethyl)-2-methyl-5-nitroimidazole (2HMN) is a powerful
antibacterial and antiparasitic drug used alongside other drugs against Helicobacter pylori …