International study of the prevalence and outcomes of infection in intensive care units

The Molecular Mechanics Poisson-Boltzmann Surface Area (MMPBSA) approach has been widely applied as an efficient and reliable free energy simulation method to model molecular recognition, such as for protein-ligand binding interactions. In this review, we focus on recent developments and applications of the MMPBSA method. The methodology review covers solvation terms, the entropy term, extensions to membrane proteins and high-speed screening, and new automation toolkits. Recent applications in various important biomedical and chemical fields are also reviewed. We conclude with a few future directions aimed at making MMPBSA a more robust and efficient method.

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Recent Developments and Applications of the MMPBSA Method.

Wastewater contains many organic and inorganic pollutants and discharging them into received waters leads to serious environmental problems. The wastewater that is produced from various industries contains a noticeable amount of dyes; heavy metals and metalloids this has remained one of the major environmental problems facing public health. Unfortunately, the conventional wastewater remediation process is unable to remove dyes and heavy metals completely. One of the widely used water treatment technologies is biosorption, biosorbents are considered to be an emerging green, cost-effective, and efficient alternative. Therefore, the search for locally or regionally available biomasses for heavy metals/metalloids and dyes removal gained rapid attention. Methylene blue, Crystal violet, Reactive black 5, and Congo red; Cd, Cr, Cu, Pb, Hg, Ni, and Zn; and As were selected as examples for dyes, heavy metals, and metalloids, respectively, In this regard, a comprehensive understanding of the biosorption capability of different biosorbents is necessary to know how they can remove inorganic and organic contaminants in wastewater. Biosorption is an ion exchange, complexation, and coordination process. Besides, the recent advances in various biomaterials-based biosorbents and different approaches of pollutants removal from wastewater with several examples to provide a backdrop for future research have been reviewed. This can be beneficial for developing more effective technologies to eliminate contaminants, thus bridging the gap between laboratory results and industrial use. crustacean shells, algae, chitosan are the most effective biosorbents. These biosorbents can serve as good alternatives to synthetic materials for pollutants removal from wastewater.

A critical review of biosorption of dyes, heavy metals and metalloids from wastewater as an efficient and green process

Oxidative stress in neurodegeneration: cause or consequence?

Current trends in computer aided drug design and a highlight of drugs discovered via computational techniques: A review

Quercetin-3-O-rhamnoside from Euphorbia hirta protects against snake Venom induced toxicity.

Two series of fluorinated chalcones containing morpholine and imidazole-based compounds (f1-f8) were synthesized and evaluated for recombinant human monoamine oxidase (MAO)-A and -B as well as acetylcholinesterase inhibitory activities. Our results indicate that morpholine containing chalcones are highly selective MAO-B inhibitors having reversibility properties. All the imidazole-based fluorinated chalcones showed weak MAO inhibitions in both isoforms. Among the tested compounds, (2E)-3-(3-fluorophenyl)-1-[4-(morpholin-4-yl)phenyl]prop-2-en-1-one (f2) showed potent inhibitory activity for recombinant human MAO-B (IC50  = 0.087 μM) with a high selectivity index (SI) of 517.2. In the recovery experiments using dialysis, the residual activity of MAO-B inhibited by f2 was close to that with the reversible reference inhibitor. Inhibition assays revealed that the Ki values of f1 and f2 for MAO-B were 0.027 and 0.020 μM, respectively, with competitive patterns. All the morpholine-based compounds (f1-f4) showed moderate inhibition toward acetylcholinesterase with IC50 values ranging between 24 and 54 μM. All morpholine-containing compounds exhibit good blood-brain barrier permeation in the PAMPA method. The rational approach regarding the highly selective MAO-B inhibitor f2 was further ascertained by induced fit docking and molecular dynamics simulation studies.

Potent and highly selective dual-targeting monoamine oxidase-B inhibitors: Fluorinated chalcones of morpholine versus imidazole.

Control of size and antimicrobial activity of green synthesized silver nanoparticles

Partial characterization and anticancer activities of purified glycoprotein extracted from green seaweed Codium decorticatum

Human lemur tyrosine kinase-3 (LMTK3) is primarily involved in regulation of estrogen receptor–α (ERα) by phosphorylation activity. LMTK3 acts as key biomarker for ERα positive breast cancer and identified as novel drug target for breast cancer. Due to the absence of experimental reports, the computational approach has been followed to screen LMTK3 inhibitors from natural product curcumin derivatives based on rational inhibitor design. The initial virtual screening and re-docking resulted in identification of top three leads with favorable binding energy and strong interactions in critical residues of ATP-binding cavity. ADME prediction confirmed the pharmacological activity of the leads with various properties. The stability and binding affinity of leads were well refined in dynamic system from 25 ns MD simulations. The behavior of protein motion towards closure of ATP-binding cavity was evaluated based on eigenvectors by PCA. In addition, MM/PBSA calculations also confirmed the relative binding free energy of LMTK3–lead complexes in favor of the effective binding. From our study, novel LMTK3 inhibitors tetrahydrocurcumin, curcumin 4,4′-diacetate, and demethoxycurcumin have been proposed with inhibition mechanism. Further experimental evaluation on reported lead candidates might prove its role in breast cancer therapeutics.

Sivaraman Jayanthi

Papers

Quercetin-3-O-rhamnoside from Euphorbia hirta protects against snake Venom induced toxicity.

Potent and highly selective dual-targeting monoamine oxidase-B inhibitors: Fluorinated chalcones of morpholine versus imidazole.

Control of size and antimicrobial activity of green synthesized silver nanoparticles

Partial characterization and anticancer activities of purified glycoprotein extracted from green seaweed Codium decorticatum

Identification of curcumin derivatives as human LMTK3 inhibitors for breast cancer: a docking, dynamics, and MM/PBSA approach.