Concatenation of molecular docking and molecular simulation of BACE-1, γ-secretase targeted ligands: in pursuit of Alzheimer's treatment

NR Jabir, MT Rehman, K Alsolami, S Shakil… - Annals of …, 2021 - Taylor & Francis
Introduction Alzheimer's disease (AD), the most predominant cause of dementia, has
evolved tremendously with an escalating frequency, mainly affecting the elderly population …

In silico and in vitro evaluation of efflux pumps inhibition of α,β-amyrin

RC Oliveira, PN Bandeira, TLG Lemos… - Journal of …, 2022 - Taylor & Francis
The use of the bacterial efflux pump mechanism to reduce the concentrations of antibiotics in
the intracellular to the extracellular region is one of the main mechanisms by which bacteria …

Natural chemical entities from Arisaema genus might be a promising break-through against Japanese encephalitis virus infection: a molecular docking and dynamics …

V Navyashree, K Kant, A Kumar - Journal of Biomolecular …, 2021 - Taylor & Francis
Japanese encephalitis virus (JEV) infection affects millions of population worldwide whose
incidence is increasing year by year and currently, no specific drugs are available for its …

Identification of vaccine candidate against Omicron variant of SARS-CoV-2 using immunoinformatic approaches

Aasim, R Sharma, CR Patil, A Kumar, K Sharma - In Silico Pharmacology, 2022 - Springer
Despite the availability of COVID-19 vaccines, additional more potent vaccines are still
required against the emerging variations of the severe acute respiratory syndrome …

Association of temozolomide with progressive multifocal leukoencephalopathy: a disproportionality analysis integrated with network pharmacology

V Bhati, A Kumar, V Lather, R Sharma… - Expert Opinion on Drug …, 2024 - Taylor & Francis
Background Temozolomide (TMZ) is an alkylating agent approved for the management of
glioblastoma. The TMZ is not known for progressive multifocal leukoencephalopathy (PML) …

[HTML][HTML] Targeting cathepsins: A potential link between COVID-19 and associated neurological manifestations

K Prasad, S Ahamad, D Gupta, V Kumar - Heliyon, 2021 - cell.com
Many studies have shown that the lysosomal cathepsins, especially cathepsins B/L
(CTSB/L) are required for SARS-CoV-2 entry into host cells. Lysosomal proteases …

A Systematic Study of Yiqi Qubai Standard Decoction for Treating Vitiligo Based on UPLC-Q-TOF/MS Combined with Chemometrics, Molecular Docking, and Cellular …

L Cui, C Ma, W Shi, C Yang, J Wu, Z Wu, Y Lou, G Fan - Pharmaceuticals, 2023 - mdpi.com
The Yiqi Qubai (YQ) formula is a hospital preparation for treating vitiligo in China that has
had reliable efficacy for decades. The formula consists of four herbs; however, the extraction …

Identification of essential oil phytocompounds as natural inhibitors of Odorant-binding protein to prevent malaria through in silico approach

H Pundir, M Pant, T Joshi, S Bhat… - Journal of …, 2023 - Taylor & Francis
Malaria predominantly affects millions annually in the African and Asian tropical and
subtropical countries. With no effective vaccine, malaria prevention is exclusively dependent …

Unveiling the potential of recently FDA-approved drugs as quorum sensing inhibitors against P. Aeruginosa using high-performance computational techniques

D Dey, A Kumar - Journal of Biomolecular Structure and Dynamics, 2024 - Taylor & Francis
Through cell-to-cell communication, activation of efflux pumps, formation of biofilms, and
other mechanisms, pseudomonas aeruginosa's quorum sensing systems (QSS), notably the …

MutCov: A pipeline for evaluating the effect of mutations in spike protein on infectivity and antigenicity of SARS-CoV-2

W Zhou, C Xu, M Luo, P Wang, Z Xu, G Xue… - Computers in biology …, 2022 - Elsevier
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), causing an outbreak of
coronavirus disease 2019 (COVID-19), is a major threat to public health worldwide. Previous …