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Generation of DNA oligomers with similar chemical kinetics via in-silico optimization
Networks of interacting DNA oligomers are useful for applications such as biomarker detection, targeted drug delivery, information storage, and...
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In silico identification of phytochemical inhibitors for multidrug-resistant tuberculosis based on novel pharmacophore generation and molecular dynamics simulation studies
BackgroundMultidrug-resistant tuberculosis (particularly resistant to pyrazinoic acid) is a life-threatening chronic pulmonary disease. Running a...
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In silico molecular docking of cyclooxygenase (COX-2), ADME-toxicity and in vitro evaluation of antioxidant and anti-inflammatory activities of marine macro algae
The marine ecosystem harbors unique and diverse bioactive compounds that can offer a vast repertoire of molecules with therapeutic properties. In the...
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In Silico Structure-Based Vaccine Design
Structure-based vaccine design (SBVD) is an important technique in computational vaccine design that uses structural information on a targeted...
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Design, synthesis, molecular docking and in silico ADMET investigations of novel piperidine-bearing cinnamic acid hybrids as potent antimicrobial agents
In order to combat microbial infections and to address the issue of multi-drug resistance, a class of novel piperidine-bearing cinnamic acid hybrids 4a –...
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In Silico Strategies to Predict Anti-aging Features of Whey Peptides
We have analysed the in silico potential of bioactive peptides from cheese whey, the most relevant by-product from the dairy industry, to bind into...
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In-silico molecular docking, ADMET and DFT evaluation of piperidin-4-one furoic hydrazone derivatives as antimicrobial, antioxidant and anticancer agents
A series of N'-(2,6-diarylpiperidin-4-ylidene)furan-2-carbohydrazide were synthesized by incorporating hydrazide group in piperidine moiety and...
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Structural determination of a full-length plant cellulose synthase informed by experimental and in silico methods
Three-dimensional structure determination and prediction of proteins with intrinsically disordered regions, unstructured regions, conformational...
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In Silico Repurposing of a Novel Inhibitor (drug) of EGFR and VEGFR-2 Kinases of Cancer by Pharmacokinetics, Toxicity, Molecular Docking, and Molecular Dynamics Simulation
Vascular endothelial growth factor is an angiogenic that promotes the development and metastasis of tumors (VEGF). The epidermal growth factor...
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In-silico identification of Coumarin-based natural compounds as potential VEGFR-2 inhibitors
The coumarin nucleus is a simple privileged scaffold distributed in many plants. It has recently gained attention for its diverse biological...
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Synthesis, in silico molecular modeling and in vitro pharmacological evaluations of biphenyl-4-carboxamide derivatives
We have synthesized library of biphenyl-4-carboxamide derivatives via one-pot strategy. The synthesized molecules were pharmacologically tested for...
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In Silico Approaches in Bioremediation Research and Advancements
Bioremediation uses microbes or plants, or their enzymes to neutralize pollutants from environments. It is a new technology that can be used in...
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COMA: efficient structure-constrained molecular generation using contractive and margin losses
BackgroundStructure-constrained molecular generation is a promising approach to drug discovery. The goal of structure-constrained molecular...
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Lead generation of UPPS inhibitors targeting MRSA: Using 3D-QSAR pharmacophore modeling, virtual screening, molecular docking, and molecular dynamic simulations
Undecaprenyl Pyrophosphate Synthase (UPPS) is a vital target enzyme in the early stages of bacterial cell wall biosynthesis. UPPS inhibitors have...
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Exploring biogenic chalcones as DprE1 inhibitors for antitubercular activity via in silico approach
Cases of drug-resistant tuberculosis (TB) have increased worldwide in the last few years, and it is a major threat to global TB control strategies...
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An experimentally representative in-silico protocol for dynamical studies of lyophilised and weakly hydrated amorphous proteins
Characterization of biopolymers in both dry and weakly hydrated amorphous states has implications for the pharmaceutical industry since it provides...
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In silico analysis and molecular docking studies of natural compounds of Withania somnifera against bovine NLRP9
ContextNLRP9 is a member of nucleotide-binding domain leucine-rich repeat-containing receptors and is found to be associated with many inflammatory...
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Exploration of spectroscopic, computational, fluorescence turn-off mechanism, molecular docking and in silico studies of pyridine derivative
The present work reports pyridine-based chalones using spectroscopic techniques to use pyridine derivative analysis. The solvatochromic behavior of...
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MORTAR: a rich client application for in silico molecule fragmentation
Develo** and implementing computational algorithms for the extraction of specific substructures from molecular graphs (in silico molecule...
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Initiation of Apoptotic Pathway by the Cell-Free Supernatant Synthesized from Weissella cibaria Through In-Silico and In-Vitro Methods
Globally, colorectal cancer is the most prevalent type of cancer. Even though multiple treatments such as surgery, radiation, chemotherapy, and...
