Mohsin Y. Lone

Bio: Mohsin Y. Lone is an academic researcher from Indian Institute of Technology Gandhinagar. The author has contributed to research in topics: Pharmacophore & Virtual screening. The author has an hindex of 12, co-authored 32 publications receiving 315 citations. Previous affiliations of Mohsin Y. Lone include Central University of Gujarat.

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.

Bridged bis-BODIPYs: their synthesis, structures and properties.

Abstract: A series of bis-BODIPYs 1–6 bridged via thiophene, furan, N-alkylcarbazole, triphenyl-amine, para- and meta-phenylene groups have been synthesized and characterized by various spectroscopic techniques. The change in the spectroscopic properties of bis-BODIPYs upon varying the size of spacers was studied. X-ray crystal structures of three bis-BODIPYs containing triphenylamine, para- and meta-phenylene bridges were solved. Intermolecular C(H)⋯π and π⋯π stacking interactions were observed in solid state structures of three bis-BODIPYs. The dihedral angles between the spacer unit and two boron-dipyrrin units were lower in all three compounds as compared to their corresponding monomers. This suggests increased interactions between the two boron-dipyrrin units in molecules which are in turn reflected in the anodic shifts in their reduction potentials. DFT studies indicated effective electronic interactions between spacers and two boron dipyrrin units in all the bis-BODIPYs. The calculated HOMO–LUMO gap was found to be lower for bis-BODIPY having bulky carbazole spacers and higher for bis-BODIPY having smaller furan spacers. Changing the spacer size clearly affected the spectroscopic properties of the bis-BODIPYs and red shifted absorption and emission maxima were observed for bis-BODIPYs with furan and thiophene spacers as compared to bis-BODIPYs with phenylene or bulky aromatic spacers.

Synthesis, Structure, and Optical Studies of Donor-Acceptor-Type Near-Infrared (NIR) Aza-Boron-Dipyrromethene (BODIPY) Dyes.

Abstract: Six donor-acceptor-type near-infrared (NIR) aza-boron-dipyrromethene (BODIPY) dyes and their corresponding aza-dipyrrins were designed and synthesized. The donor moieties at the 1,7-positions of the aza-BODIPY core were varied from naphthyl to N-phenylcarbazole to N-butylcarbazole. The 3,5-positions were also substituted with phenyl or thienyl groups in the aza-BODIPYs. Photophysical, electrochemical, and computational studies were carried out. The absorption and emission spectra of aza-BODIPYs were significantly redshifted (≈100 nm) relative to the parent tetraphenylaza-BODIPY. Fluorescence studies suggested effective energy transfer (up to 93 %) from donor groups to the aza-BODIPY core in all of the compounds under study. Time-dependent (TD)-DFT studies indicated effective electronic interactions between energy donor groups and aza-dipyrrin unit in all the aza-BODIPYs studied. The HOMO-LUMO gap (ΔE) calculated from cyclic voltammetry data was found to be lower for six aza-BODIPYs relative to their corresponding aza-dipyrrins.

Electrochemical and theoretical investigation of the inhibitory effect of two Schiff bases of benzaldehyde for the corrosion of aluminium in hydrochloric acid

Abstract: The corrosion inhibition effect of o-Aminophenol-N-Benzylidene (o-AmphNB) and o-Anisidene-N-Benzylidene (o-AnsNB) for pure Aluminium in 1 M HCl at different concentrations of two different inhibitors were investigated by means of weight loss, potentiodynamic polarization and electrochemical impedance spectroscopy (EIS). The values of Δ G a d s o revealed that the adsorption mechanism of these molecules on aluminium surface is competitive phenomenon between chemical and physical adsorption. Potentiodynamic polarization parameters revealed the mixed mode of inhibition with predominance of cathodic inhibition. The impedance results showed that with increase in concentration of inhibitor, charge transfer resistance increases while double layer capacitance decreases. Quantum chemical calculations based on density functional theory (DFT) method were performed on o-AmphNB and o-AnsNB to determine the relationship between molecular structures and their inhibition efficiencies. Correlation analysis concluded that the inhibition effect of inhibitors could be explained in terms of electronic properties.

Identification of Mycobacterium tuberculosis enoyl-acyl carrier protein reductase inhibitors: A combined in-silico and in-vitro analysis.

Abstract: Mycobacterium tuberculosis (Mtb), had developed evolutionary changes in its genome to adapt for survival and thereby generated multi-drug resistant strains. However, novel drug targets that remained unchanged for their biochemical role has impressed the research community to target such proteins. The comprehensive analysis of multiple protein targets has influenced us to make a consensus structural rule exploited by pharmacophore and other allied techniques from a large repository of protein structures. In this pursuit, we made a retrospective analysis of pharmacophores mapped from the tuberculosis structural proteome and identified unique patterns that can be employed for the novel molecules design. The current work on NADH-dependent enoyl-acyl carrier protein reductase (InhA) has yielded top scored pharmacophore models which were searched over SPECS natural product database to prioritize the molecules that can be targeted against Mtb. With efforts on rigorous validation and expertise, we have identified such pharmacophoric patterns from natural compounds that can be used as initial hits. Subsequently, these hits were subjected to in-vitro antitubercular evaluation to ensure the inhibitory activity against the mycobacterium culture growth (MtbH37Rv). Furthermore, docking simulations were carried out to provide an insight on the possible modes of interaction between the experimentally explored compounds and InhA.

A critical review on the recent studies on plant biomaterials as corrosion inhibitors for industrial metals

Abstract: Plant biomaterials as inexpensive, nontoxic, biodegradable materials are found abundantly in nature. They contain heteroatoms and/or pi electrons that make them candidate for metals corrosion inhibitor. In recent years, numerous research works have been undertaken on plant biomaterials as metals corrosion inhibitor in different corrosive media. This review critically looks at the researches done in the years 2013–2018. Corrosive environments covered include acidic, basic, neutral, aqueous, geothermal fluid and artificial saliva. The major findings and the mechanism of inhibition has been elucidated. The missing gap in this area of research has been pointed out and future direction proposed.

Heavy-atom-free BODIPY photosensitizers with intersystem crossing mediated by intramolecular photoinduced electron transfer

Abstract: Organic photosensitizers possessing efficient intersystem crossing (ISC) and forming long-living triplet excited states, play a crucial role in a number of applications. A common approach in the design of such dyes relies on the introduction of heavy atoms (e.g. transition metals or halogens) into the structure, which promote ISC via spin–orbit coupling interaction. In recent years, alternative methods to enhance ISC have been actively studied. Among those, the generation of triplet excited states through photoinduced electron transfer (PET) in heavy-atom-free molecules has attracted particular attention because it allows for the development of photosensitizers with programmed triplet state and fluorescence quantum yields. Due to their synthetic accessibility and tunability of optical properties, boron dipyrromethenes (BODIPYs) are so far the most perspective class of photosensitizers operating via this mechanism. This article reviews recently reported heavy-atom-free BODIPY donor–acceptor dyads and dimers which produce long-living triplet excited states and generate singlet oxygen. Structural factors which affect PET and concomitant triplet state formation in these molecules are discussed and the reported data on triplet state yields and singlet oxygen generation quantum yields in various solvents are summarized. Finally, examples of recent applications of these systems are highlighted.

Green corrosion inhibitors for aluminium and its alloys: a review

Abstract: This review summarises the research work published in the last two decades on the use of natural compounds as corrosion inhibitors for aluminium and aluminium alloys in different solutions. Herein, plant extracts, gums, drugs, and oils have been considered as green corrosion inhibitors. The advantages and disadvantages of the methods used to obtain green corrosion inhibitors are presented. Additionally, the inhibition effectiveness of these corrosion inhibitors, including the techniques used to evaluate them and the respective inhibition mechanisms, are discussed. Finally, a critical evaluation is presented together with the outlook as regards possible future improvements.

Sensors Based on Bio and Biomimetic Receptors in Medical Diagnostic, Environment, and Food Analysis.

Abstract: Analytical chemistry is now developing mainly in two areas: automation and the creation of complexes that allow, on the one hand, for simultaneously analyzing a large number of samples without the participation of an operator, and on the other, the development of portable miniature devices for personalized medicine and the monitoring of a human habitat. The sensor devices, the great majority of which are biosensors and chemical sensors, perform the role of the latter. That last line is considered in the proposed review. Attention is paid to transducers, receptors, techniques of immobilization of the receptor layer on the transducer surface, processes of signal generation and detection, and methods for increasing sensitivity and accuracy. The features of sensors based on synthetic receptors and additional components (aptamers, molecular imprinted polymers, biomimetics) are discussed. Examples of bio- and chemical sensors’ application are given. Miniaturization paths, new power supply means, and wearable and printed sensors are described. Progress in this area opens a revolutionary era in the development of methods of on-site and in-situ monitoring, that is, paving the way from the “test-tube to the smartphone”.

Frontiers and advances in green and sustainable inhibitors for corrosion applications: A critical review

Abstract: This review summarizes advances, opportunities, and recent progress in green and sustainable corrosion inhibitors for non-ferrous metals and alloys in different corrosive environments. These corrosion inhibitors usually consist of plant extracts usually comprises of organic compounds encompassing heterocyclic, multiple bonds, and various other functional groups. Due to the existence of multiple functional groups and heteroatoms, organic compounds adsorption becomes favorable on the surface of the metal, which efficiently reduces the deterioration of metals. In this review article, literature based on corrosion inhibition of non-ferrous metal/alloys by green inhibitors has been assessed, and the significant findings and performance of these inhibitors for aluminium/ NaOH and copper/ HNO3 have been emphasized. The application and role of density functional theory has also been discussed in the prediction of Inhibition efficiency of major constituents green inhibitors. In addition, the possible mechanism of corrosion inhibition from literature is also summarized to understand the role of green inhibitors. The non-toxic nature of the phytochemicals makes them suitable candidates as green and sustainable corrosion inhibitors.