Mohd Athar

Bio: Mohd Athar is an academic researcher from Central University of Gujarat. The author has contributed to research in topics: Pharmacophore & Supramolecular chemistry. The author has an hindex of 13, co-authored 49 publications receiving 398 citations.

Therapeutic nanoparticles: State-of-the-art of nanomedicine

Abstract: Nanoparticle holds an incredible potential as an effective drug delivery system. Targeting the delivery of drugs with narrow therapeutic indexes create a major confront for pharmaceutical scientists, during their developments. Concurrently, targeted delivery technologies are becoming increasingly important as a scientific area of investigation. Optimization of Nanotechnology in this regard can remarkably surmount the problem. Nanoparticles exploit biological pathways to achieve freight delivery to cellular and intracellular targets, including transport through the blood-brain barrier. Nanoparticle can easily enter most cells and circulate through the body, are suitable for targeted delivery vehicles to carry large doses of chemotherapeutic agents or therapeutic genes into the target site. In this review, we discuss the various nanoparticle drug delivery platforms and the important concepts involved in nanoparticle drug delivery. Nanoparticles being diminutive in size, selectively target the diseased site with the advantage of consuming only little amount of the drug consequently producing fewer and lesser side-effects. Nanoparticles possess numerous properties of a suitable and supreme drug carriers, which comprise its high stability, feasibility of incorporation, high carrier capacity, reduce toxicity and many more. Explicatory ideas of several Nanoparticles employed in drug delivery practice have been discussed. Copyright © 2014 VBRI press.

Pharmacophore model prediction, 3D-QSAR and molecular docking studies on vinyl sulfones targeting Nrf2-mediated gene transcription intended for anti-Parkinson drug design

Abstract: Despite intense research efforts towards clinical and molecular causes of Parkinson disease (PD), the etiology of disease still remains unclear. However, recent studies have provided ample evidences that the oxidative stress is the key player that contributes a lot to dopaminergic (DAergic) neurodegeneration in brain. It is due to the discrepancy of antioxidant defence system of which nuclear factor erythroid 2-related factor 2 (Nrf2) signalling is of central contour. In the current study, potent heme oxygenase-1 agonists (Nrf2 signalling regulator), vinyl sulfones, were selected and an optimal pharmacophore model was brought forth which was examined using a decoy set by atom-based 3D-QSAR. The best four-feature model consists of two hydrogen bond acceptors and two aromatic rings, which has the highest correlation coefficient, R(2) = .71 and [Formula: see text] = .73 in QSAR. These ligands were further studied for molecular docking with Nrf2-keap protein to gain insight into the major binding motifs followed by analysing pharmacokinetic properties to evaluate their bioavailability dominance. From this study, it is concluded that vinyl sulfones could be ideal compounds for targeting Nrf2 pathway which in turn halt the PD progression. Hence, these can be considered as potential leads for drug development against the same.

Pharmacophore modeling, molecular docking and molecular dynamics simulation for screening and identifying anti-dengue phytocompounds.

Abstract: Dengue is a fast spreading mosquito borne viral disease that poses a serious threat to human health. Lack of therapeutic drugs and vaccines signify that more resources need to be explored. Accumula...

A turn-off fluorescence sensor for insensitive munition using anthraquinone-appended oxacalix[4]arene and its computational studies

Abstract: Herein, a fluorescent oxacalix[4]arene-based receptor, DAQTNOC(5,17-di(N-(9,10-dioxo-9,10-dihydroanthracen-1-yl)acetamide) tetranitrooxacalix[4]arene), was described for the specific recognition of N-methyl-p-nitroaniline (MNA). Among the array of explosives, DAQTNOC shows selective behaviour for MNA in the absorption and as well as emission spectra. The binding constants, stoichiometry, quantum yields, and fluorescence quenching were determined to elucidate the inclusion behaviour. Furthermore, computational insights were rendered for studying the stability and spectroscopic analysis of the inclusion complex using docking, molecular dynamics simulations, and density functional theory (DFT) along with time-dependent density functional theory (TD-DFT). The calculations considerably complement the findings and elucidate the structural geometry and mode of interactions in supramolecular complexation. Herein, we observed that DAQTNOC was selectively stabilized by van der Waals forces and hydrophobic contacts with MNA to generate a low-energy complex. These findings are of wide interest, especially because MNA is a well-known insensitive munition and has been detected for the first time via an oxacalixarenes platform.

Quinoline appended oxacalixarene as turn-off fluorescent probe for the selective and sensitive determination of Cu 2+ ions: A combined experimental and DFT study

Abstract: A novel supramolecular fluorescent molecular probe constructed on oxacalix[4]arene allied to 8-quinoline sulfonyl chloride (DQOC) was synthesized and used for the detection of copper ions with a linear range of detection between 20 nM and 1 μM. 1 H NMR titration and ESI-MS spectroscopic studies reflect the 1:1 complexation of the DQOC-Cu +2 complex. Furthermore, density functional theory (DFT)-based quantum mechanical calculations were used to predict the most likely structure of the cationic complex of the DQOC. In the modeled system, the oxacalix[4]arene, DQOC remains armed in the 1, 3-alternate conformation, and the Cu 2+ was mainly stabilized outside the annulus and appended in between one of the quinoline substituents and oxacalix[4]arene. The detection limit of the DQOC for Cu 2+ ions was found to be 0.046 ng ml −1 . From the results of the real sample, we anticipate that the probe can be readily applied for the detection of Cu 2+ .

In silico studies on therapeutic agents for COVID-19: Drug repurposing approach.

Abstract: Aims The severe acute respiratory syndrome coronavirus 2, better known as COVID-19 has become the current health concern to the entire world. Initially appeared in Wuhan, China around December 2019, it had spread to almost 187 countries due to its high contagious nature. Precautionary measures remain the sole obliging tactic to cease the person to person transmissions till any effective method of treatment or vaccine is developed. Amidst the pandemic, research and development of new molecule is labour-intensive and tedious process. Drug repurposing is the concept of identifying therapeutically potent molecule from the library of pre-existing molecules. Materials and methods In the present study, 61 molecules that are already being used in clinics or under clinical scrutiny as antiviral agents are surveyed via docking study. Docking study was performed using Maestro interface (Schrodinger Suite, LLC, NY). Key findings Out of these 61 molecules, 37 molecules were found to interact with >2 protein structures of COVID-19. The docking results indicate that amongst the reported molecules, HIV protease inhibitors and RNA-dependent RNA polymerase inhibitors showed promising features of binding to COVID-19 enzyme. Along with these, Methisazone an inhibitor of protein synthesis, CGP42112A an angiotensin AT2 receptor agonist and ABT450 an inhibitor of the non-structural protein 3-4A might become convenient treatment option as well against COVID-19. Significance The drug repurposing approach provide an insight about the therapeutics that might be helpful in treating corona virus disease.

Nanomaterials for wound healing: scope and advancement

Abstract: Innovative methods for treating impaired and hard-to-heal wounds are needed. Novel strategies are needed for faster healing by reducing infection, moisturizing the wound, stimulating the healing mechanisms, speeding up the wound closure and reducing scar formation. In the past few years, nanotechnology has been constantly revolutionizing the treatment and management of wound care, by offering novel solutions which include but are not limited to: state-of-the-art materials, so called 'smart' biomaterials and theranostic nanoparticles. Nanotechnology-based therapy has recently announced itself as a possible next-generation therapy that is able to advance wound healing to cure chronic wounds. In this communication, the recent progress in advanced therapy for cutaneous wound healing during last 5 years using a nanotechnology-based approach is summarized.

Fundamental importance of ionic interactions in the liquid phase: A review of recent studies of ionic liquids in biomedical and pharmaceutical applications

Abstract: In recent years, research on ions and ionic interactions in solution has become a leading scientific direction, and this advance has been especially pronounced in the field of ionic liquids, particularly coupled with the studies on their toxicity and biological activity. The focus of these studies has clearly shifted from environmental dangers to feasible applications of these unique substances in biotechnology and pharmacy. In this review, we address the rapidly developing area of ionic liquid-related research and discuss the most recent studies to emphasize the state-of-the-art tendencies. Fundamental research on ionic species in the liquid phase drives new conceptual development of ionic drugs and pharmaceutical substances. Mechanistic knowledge on ionic interactions in aqueous media stimulates the appearance of innovative projects in medicine and biochemistry.

Controllable synthesis of an intercalated ZIF-67/EG structure for the detection of ultratrace Cd2+, Cu2+, Hg2+ and Pb2+ ions

Abstract: The fabricated intercalated structure composed of a Co-based zeolitic imidazolate framework (ZIF-67) and expanded graphite (EG) has been prepared using a facile and simple one-pot hydrothermal reaction. This framework was used to detect heavy metal ions (HMIs) via a square wave anodic stripping voltammetry (SWASV) method for the first time. Here, the composite material is useful for the selective electrochemical detection of nanomolar Cd2+, Pb2+, Cu2+ and Hg2+ in aqueous solutions simultaneously or individually. The operational parameters such as pH, electrolyte, deposition potential, and deposition time were optimized to detect various HMIs. The electrochemical properties and applications of the modified electrode were also studied. The constructed electrochemical sensor displays good performance with a large electrochemically active surface areas, high sensitivity and low limit of detection (LOD). These impressive features originate from the synergistic effects of ZIF-67 and EG. This study proposes a new strategy for heavy metal ion detection using a novel morphology of a metal–organic framework (MOF) composite.

Molecular Dynamics Simulations in Drug Discovery and Pharmaceutical Development

Abstract: Molecular dynamics (MD) simulations have become increasingly useful in the modern drug development process. In this review, we give a broad overview of the current application possibilities of MD in drug discovery and pharmaceutical development. Starting from the target validation step of the drug development process, we give several examples of how MD studies can give important insights into the dynamics and function of identified drug targets such as sirtuins, RAS proteins, or intrinsically disordered proteins. The role of MD in antibody design is also reviewed. In the lead discovery and lead optimization phases, MD facilitates the evaluation of the binding energetics and kinetics of the ligand-receptor interactions, therefore guiding the choice of the best candidate molecules for further development. The importance of considering the biological lipid bilayer environment in the MD simulations of membrane proteins is also discussed, using G-protein coupled receptors and ion channels as well as the drug-metabolizing cytochrome P450 enzymes as relevant examples. Lastly, we discuss the emerging role of MD simulations in facilitating the pharmaceutical formulation development of drugs and candidate drugs. Specifically, we look at how MD can be used in studying the crystalline and amorphous solids, the stability of amorphous drug or drug-polymer formulations, and drug solubility. Moreover, since nanoparticle drug formulations are of great interest in the field of drug delivery research, different applications of nano-particle simulations are also briefly summarized using multiple recent studies as examples. In the future, the role of MD simulations in facilitating the drug development process is likely to grow substantially with the increasing computer power and advancements in the development of force fields and enhanced MD methodologies.