Diverse models of cavity engineering in enzyme modification: Creation, filling, and resha**

Z Zhang, Y Cai, N Zheng, Y Deng, L Gao, Q Wang… - Biotechnology …, 2024 - Elsevier
Most enzyme modification strategies focus on designing the active sites or their surrounding
structures. Interestingly, a large portion of the enzymes (60%) feature active sites located …

Harnessing regulatory networks in Actinobacteria for natural product discovery

HE Augustijn, AM Roseboom… - Journal of Industrial …, 2024 - academic.oup.com
Microbes typically live in complex habitats, where they need to rapidly adapt to continuously
changing growth conditions. To do so, they produce an astonishing array of natural products …

[HTML][HTML] Quantum computational, spectroscopic, ADMET, molecular docking and dynamics simulation revealing the inhibition of psoralidin against anti-tuberculosis

N Mani, D Nicksonsebastin, M Prasath - Chemical Physics Impact, 2023 - Elsevier
A linear, three-ring phenolic compound containing a free radical reported pharmacological
effects against the anti-tuberculosis (TB) disease. In our study, psoralidin, or 3, 9-dihydroxy-2 …

Genetic and in-silico approaches for investigating the mechanisms of ciprofloxacin resistance in Salmonella typhi: Mutations, extrusion, and antimicrobial resistance

N Khan, SM Gillani, MA Bhat, M Yaseen - Heliyon, 2024 - cell.com
Salmonella enterica serovar Typhi spreads typhoid infection in humans through the
consumption of contaminated food and water. Poor sanitation plays a pivotal role in its …

In silico design of peptide inhibitors for Dengue virus to treat Dengue virus-associated infections

A Ajmal, M Shahab, M Waqas, G Zheng, M Zulfat… - Scientific Reports, 2024 - nature.com
Dengue virus is a single positive-strand RNA virus that is composed of three structural
proteins including capsid, envelope, and precursor membrane while seven non-structural …

[HTML][HTML] Identification of Homeobox Transcription Factors in a Dimorphic Fungus Talaromyces marneffei and Protein-Protein Interaction Prediction of RfeB

M Pongpom, N Khamto, P Sukantamala, T Kalawil… - Journal of Fungi, 2024 - mdpi.com
Talaromyces marneffei is a thermally dimorphic fungus that can cause life-threatening
systemic mycoses, particularly in immunocompromised individuals. Fungal homeobox …

Computational Exploration of Potential Pharmacological Inhibitors Targeting the Envelope Protein of the Kyasanur Forest Disease Virus

S Achappa, NA Aldabaan, SV Desai… - …, 2024 - pmc.ncbi.nlm.nih.gov
The limitations of the current vaccination strategy for the Kyasanur Forest Disease virus
(KFDV) underscore the critical need for effective antiviral treatments, highlighting the crucial …

Bioactive metabolites of Brazilian Red Propolis: Cytotoxic, antimalarial, and antimicrobial properties

JA Aldana-Mejía, VP Ribeiro, KM Meepagala… - Fitoterapia, 2025 - Elsevier
Abstract Brazilian Red Propolis (BRP) is a natural product known for its rich chemical
composition and therapeutic potential. This study investigates the phytochemical profile and …

Computational exploration of compounds in Xylocarpus granatum as a potential inhibitor of Plasmodium berghei using docking, molecular dynamics, and DFT studies

GM Gholam, FR Mahendra, RAP Irsal… - Biochemical and …, 2024 - Elsevier
Malaria remains a global health concern, with the emergence of resistance to the
antimalarial drug atovaquone through cytochrome b (cyt b) being well-documented. This …

[HTML][HTML] Acute oral toxicity and antimalarial studies of 7-[(7-methoxy-4, 5-dihydro-1H-benzo [g] indazol-3-yl) carbonyl]-2-phenyl-5, 6, 7, 8-tetrahydropyrazolo [1, 5-a] …

DO Oladejo, TM Dokunmu, ME Tebamifor… - Scientific African, 2024 - Elsevier
Reports of resistance to current antimalarial combination therapies (ACTs) have
necessitated the discovery of new antimalarial drugs, most importantly with new …