Nipah virus (NiV) remains a significant global concern due to its impact on both the agricultural industry and human health, resulting in substantial economic and health consequences. Currently, there is no cure or commercially available vaccine ...

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• The antiviral potential of Streptomyces spp. metabolites against the Nipah virus matrix protein was investigated using CADD methods.
• Six metabolites exhibited inhibitory potential against the main substrate-binding site of the Nipah ...

CDK9 is an emerging target for the development of anticancer drugs. The development of CDK9 inhibitors with significant potency had consistently posed a formidable challenge. In the current research, a number of computational methodologies, such ...

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• Employing a comprehensive computational strategy encompassing 3D-QSAR, molecular docking, fingerprint analysis, MD simulations, MMGB/PBSA, and ADMET studies, the research uncovers the binding mechanism of pyrimidine derivatives against ...

Several factors are associated with the emergence of drug resistance mechanisms, such as impermeable cell walls, gene mutations, and drug efflux systems. Consequently, bacteria acquire resistance, leading to a decrease in drug efficacy. A new and ...

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• Marine natural products were screened using structure-based virtual screening to identify potential leads for anti-MTB treatment.
• The selected compounds adhered to Lipinski’s rule of five and exhibited no toxicity in ProTox-II.
• The ...

The re-emergence of monkeypox (MPX), in the era of COVID-19 pandemic is a new global menace. Regardless of its leniency, there are chances of MPX expediting severe health deterioration. The role of envelope protein, F13 as a critical component ...

• The F13L gene of monkeypox virus encodes protein F13 involved in viral replication.
• Modelled F13 adopts β-α-β-α-β sandwich fold like phospholipase-D family.
• His115, Lys117, Asn132, His325 and Lys327 are involved in ligand ...

This study delved into the exploration of novel antidiabetic medications acquired from natural resources, utilizing the Ayurvedic Rasayana herb Hemidesmus indicus through cutting-edge chemoprofiling and molecular modelling techniques. ...

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• Solanocapsine, Cyclovirobuxine C, Zygadenine, and Aspidospermidine are the major alkaloids identified from H. indicus.

Highly transmissive and rapidly evolving Coronavirus disease-2019 (COVID-19), a viral disease caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), triggered a global pandemic, which is one of the most researched viruses in the ...

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• The SARS-CoV-2 main protease (Mpro) was used for drug target for its polyprotein processing role in translation.
• Phytochemical library preserved 2431 phytochemicals from medicinal plants exhibited medicinal and antioxidant properties.

It has been indicated that leukemic stem cells (LSCs), a subset of leukaemia cells, are responsible for therapy resistance and relapse in acute myeloid leukaemia (AML). Therefore, the current study aimed to discover an LSC biomarker in AML ...

• Identification of differentially expressed genes in LSCs of AML.
• Primary strategy to develop effective therapy for AML using natural medicine.
• WT1 MD stimulation to identify natural drug target.
• Gallic acid could be a natural ...

Plasmodium falciparum dihydroorotate dehydrogenase (PfDHODH) is a known drug target for the development of antimalarial agents. Herein, we presented integrated structure-guided computational strategies for the design of ...

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• Structure-guided pharmacophore modelling provided five feature-based pharmacophore model.

PI3K pathway is heavily emphasized in cancer where PIK3CA, which encodes for the p110α subunit of PI3Kα, presents itself as the second most common mutated gene. A lot of effort has been put in developing PI3K inhibitors, opening ...

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• Hotspot mutations caused changes in the binding of PI3Kα inhibitors except alpelisib.

Papain like protease (PLpro) is a cysteine protease from the coronaviridae family of viruses. Coronaviruses possess a positive sense, single-strand RNA, leading to the translation of two viral polypeptides containing viral structural, ...

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• PLpro is a indispensable viral protease.
• The present study investigate ...

Cysteine-based mesenchymal–epithelial transition (c-Met) is a receptor tyrosine kinase that plays a definitive role during cancer progression and was identified as a possible target for anti-angiogenesis drugs. In the present study, ...

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• C-Met is a receptor tyrosine kinase which is considered a novel target for potential anti-angiogenesis drugs.

Neuraminidase A from Streptococcus pneumoniae (NanA) is considered a potentially key pathogenicity factor and a promising drug target to treat human infectious diseases. Computational and experimental efforts are increasingly being ...

• Loops 352–360, 422–437 and 579–587 in NanA play the role of an active site lid.

It is essential to study α-glucosidase enzyme (EC 3.2.1.20) inhibitors because of their physiological role as well as their clinical relevance. In previous research, a novel series of thiosemicarbazone-indole hybrid compounds were synthesized and ...

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• Thiosemicarbazone-indole hybrid compounds exhibit an excellent α-glucosidase inhibitory activity.
• Kinetic study of 1i revealed that it is a competitive inhibitor against α-glucosidase.
• MD simulations have emphasized the ...

The adsorption process of three aptamers with gold nanosheet (GNS) as a drug carrier has been investigated with the help of molecular dynamics simulations. The sequencing of the considered aptamers are as (...

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• The adsorption process of three anti-HIV-1 aptamers (AP1, AP2, and AP3) on gold nanosheet (GNS) was simulated.

Chlorogenic acid is amongst the well-known polyphenolic compounds being used in human food and beverages. Its presence has been reported in tea leaves, roasted green beans, coffee, cocoa, berry fruits, apples, ...

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• Chlorogenic acid is a natural phenolic compound present in food and beverages.
• ...

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• Calreticulin (CRT) C105A, C137A and W319A mutations changed local backbone flexibility and secondary structure.

Calreticulin (CRT) is localized to and has functions in multiple cellular compartments, including the cell surface, the endoplasmic reticulum, and the extracellular matrix. Mutagenesis studies have identified several residues on a ...

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Viola tricolor (Pansy) is a well-known herb in the traditional medicine prescribes and its bioactive peptides have been introduced as responsible for these remediation ...

• A potentially novel gene product suggested here, which may encode a cyclotide-like precursor with a conserved ER-signal sequence, a cysteine-rich sequence ...

The cyclotides are the largest known family of cyclic proteins, which are found in several plant families including Violaceae. They are circular bioactive peptides consisting of 28-37 amino acids, which possess a cyclic cystine knot (...

The virtual screening, molecular docking, ADMET prediction and molecular dynamics simulations were performed on Asinex database to find the novel compounds against PI3Kδ, which were demonstrated as the following flow chart:

• Phosphoinositide-3-kinase Delta (PI3Kδ) is a well-validated target for anticancer drug design and development.

Phosphoinositide-3-kinase Delta (PI3Kδ) plays a key role in B-cell signal transduction and inhibition of PI3Kδ is confirmed to have clinical benefit in certain types of activation of B-cell malignancies. Virtual ...

In order to find the cause of activity enhancement, this study explore the difference between SHP2-WT and SHP2-D61Y by molecular dynamics method. Post-dynamic analyses reveal that the N-SH2 domain moving away from PTP domain ...

• Due to the D61Y-mutation, the flexibility of residues at the catalytically active site was enhanced, and the protein structure became incompact.

Juvenile myelomonocytic leukaemia, an aggressive myeloproliferative neoplasm, is characterized by thrombocytopenia, splenomegaly, fever and excess myelomonocytic cells. Approximately 35% of patients with JMML occur D61Y mutation in ...

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• ABCB1 is an environment susceptible gene that codes for P-glycoprotein (P-gp).
• ...

Breast cancer is one of the most common cancers among women and increased expression of some polymorphic genes, which is rare within families, enhances the risk of breast cancer incidence. The correct identification of the functional ...