Basavarajaiah S M

Efficient synthesis of isatin Schiff's bases (IIIa-IIId) and isatin-derived 1,3,4-oxadizoles (IVa-IVd) and evaluation of their in vitro antibacterial, antifungal, and anti-TB activities. The molecular docking studies were performed with protein New Delhi Metallo-Beta-lactamase-1 and Mycobacterium tuberculosis enoyl reductase and molecular dynamics simulation. Methods: The chemical structures were confirmed by IR, NMR, and mass spectroscopic techniques. The biological screenings were studied for the foresaid compounds for their in vitro antibacterial, antifungal, and anti-TB activity using MIC method. Molecular docking and dynamics simulation studies were conducted using AutoDock software with proteins New Delhi Metallo-Beta-lactamase-1 (NDM-1, PDB ID: 3ZR9) and Mycobacterium tuberculosis enoyl reductase (INHA, PDB ID: 4TZK). Results and Discussion: The compounds (IVa-IVc) displayed excellent in vitro antimicrobial activity. Also, the compounds (IVa-IVc), were found to be most active with a MIC of 3.125 µg/mL. For the docked proteins, all the compounds exhibited a substantial binding affinity. Further, molecular dynamics were disclosed for compounds (IVa-IVc). Conclusions: The compounds (IIIa-IIId) and (IVa-IVd) were synthesized from substituted isatins, p-amino benzoic acid, and isoniazid with moderate to excellent yields. These reactions are simple, convenient, and hitherto novel. In docking studies the compounds (IVa-IVc) showed excellent bind affinity towards the enzymes.

Synthesis of novel benzo[b]thiophene based ligand and its Cu(II), Co(II), Ni(II) and Zn(II) complexes. • The synthesized compounds act as high portentous antimicrobial and antioxidant agents. • The Cu(II), Ni(II) and Zn(I)) complexes showed promising antimicrobial activity (MIC 25 µg mL − 1). • In vitro antioxidant activity, and in silico docking studies were carried out against Cytochrome c Peroxidase (PDB ID: 2X08).

The synthesis of indole analogs has attracted the attention of the research community due to the important roles of these compounds in coordination chemistry, medicine, and materials science. Because of the necessity for accessing indole derivatives on an industrial scale, significant efforts have been dedicated to developing synthetic methods to obtain these versatile heterocycles in a commercially viable and environmentally benign manner. This review focuses on current progress in the transition metal-free synthesis of indoles and covers publications from 2014-2022. Indole is an aromatic heterocycle with the chemical formula C8H7N. This compound is a biological signaling agent that helps to mediate microbial physiology by modulating plasmid stability, spore production, virulence, and formation of the cell membrane. 1 Furthermore, the indole ring system is found in several natural products, principally in

We report derivatives of 2,5-disubstituted-1,3,4-oxadiazole as powerful anti-TB and antioxidant compounds. Using substituted aryloxy acetic acids (2af) and isoniazid (3) in the presence of phosphorus oxychloride, a series of new 2-(substituted-aryloxymethyl)-5-(pyridin-4-yl)-1,3,4-oxadiazoles (4a-f) are synthesized. IR, 1 H NMR, and mass spectral data were used to physically and spectroscopically describe the synthesized molecules. Density Functional Theory (DFT) calculations were performed at the DFT/B3LYP level using 6-31 Gþþ (d, p) to reproduce the structure and geometry. The non-linear visual characteristic of compounds is determined by the firstorder hyperpolarizability calculation. To analyze the charge transfer interface between the structures, HOMO and LUMO investigations were used. The in vitro anti-TB and antioxidant activity was carried out. The compound 4d exhibited excellent anti-TB activity with a MIC value of 3.12 mg/ml. The compounds 4b and 4c showed promising antioxidant activity at a concentration of 10 mg/ml with inhibition rates of 68.36% and 69.26% respectively. Furthermore, the docking studies for the newly synthesized molecules were carried out by Auto dock software with proteins InhA (4TZK) and Cytochrome c peroxidase (2X08). All the compounds showed a strong binding affinity for the docked proteins.

A simple and environmentally benign solution combustion method has been employed to prepare CoAl 2 O 4 nanoparticles (CoAl 2 O 4 NPs). Powder X-ray diffraction (XRD) data confirms the formation of crystalline CoAl 2 O 4 with cubic crystal structure. TEM result reveals that the size of CoAl 2 O 4 nanoparticles is about 25 nm. The prepared CoAl 2 O 4 NPs are explored as a potential electrode modifier for the fabrication of sensor to detect urea. The synthesized CoAl 2 O 4 NPs are immobilized on a economical pencil electrode and this CoAl 2 O 4 NPs modified pencil electrode is used to detect urea where it exhibits excellent sensing performance in terms of low detection limit, 6 µmol, with linear regression equation, y = 0.381x + 123.2. The sensitivity of the electrode is found to be 0.381 mA μmol − 1. The proposed electrode also exhibits excellent stability over a period of 7 days without any significant loss in the performance.

The new 5-(substituted)-3-(1,2,3,4-di-O-isopropylidene-(D)-galactopyranose) tetrazoles(1c-8c) have been achieved by using as starting materials substituted tetrazole (1b-8b) and 1,2,3,4-di-O-isopropylidene-6-O-p-tolylsulfonyl-alpha-D-galactose (A) via N-alkylation reactions under phase transfer catalysis (PTC) conditions. All the obtained compounds were characterized by nuclear magnetic resonance spectroscopy. The molecular and crystal structures of two compounds (5b and 5c) were examined by single crystal X-ray crystallography. The Density Functional Theory estimations for compound 5c at the DFT/B3LYP level via 6-31+G(d, p) replicate the structure and geometry. Finally, HOMO and LUMO analysis was used for the charge transfer interface of the structure. Against Cytochrome c Peroxidase (2 × 08), the compounds 3c and 7c interacted with the least binding energy of-9.73kcal/mol and-9.13kcal/mol along with the inhibition constant of 74.23nM and 204.28nM, respectively. All the synthesized compounds showed the excellent anticancer activity and have potential to be used as immunomodulatory agents. The compounds 1c, 3c, 4c, 5c, 6c, 7c and 8c caused an immunostimulatory effect, while compound 2c showed an immuno inhibitory effect.

Pyrimidine and its derivatives are associated with varieties of biological properties. Therefore, we herein reported the synthesis of four novel pyrimidines (2, 3, and 4a, b) derivatives. The structure of these molecules is confirmed by spectroscopic methods such as IR, NMR, and Mass analysis. The electronic behavior of synthesized compounds 4a, b and in silico drug design 4 c, d was explained by Density Functional Theory estimations at the DFT/B3LYP level via 6-31 Gþþ (d, p) replicates the structure and geometry. All the synthesized compounds were screened for their in vitro COX-1 and COX-2 inhibitory activity compared to standards Celecoxib and Ibuprofen. Compounds 3 and 4a afforded excellent COX-1 and COX-2 inhibitory activities at IC 50 ¼ 5.50 and 5.05 lM against COX-1, 0.85 and 0.65 lM against COX-2, respectively. The standard drugs Celecoxib and Ibuprofen showed inhibitory activity at IC 50 ¼ 6.34 and 3.1 lM against COX-1, 0.56 and 1.2 lM against COX-2, respectively. Further, these compounds showed high potential docking with SARS-CoV-2 Omicron protease & COX-2 and predicted drug-likeness for the pyrimidine analogs by using Molinspiration. The protein stability, fluctuations of APO-protein, protein-ligand complexes were investigated through Molecular Dynamics simulations studies using Desmond Maestro 11.3 and potential lead molecules were identified.

Napthofuran and its fused heterocyclic derivatives evaluated with varied biological activity functional groups comprise an important class of compounds for new chemical entities. We here in reporting synthesis of new 3-(4-substituted phenyl)naphtho[1′,2′:4,5]furo[2,3-e][1,2,4]triazolo[4,3-c]pyrimidines 6(a-f). Structures of the newly synthesized compounds were confirmed by making use of spectroscopic techniques like IR, NMR and Mass. The DFT calculations were taken for the selected molecules using B3LYP hybrid functional with a 6-31+G (d, p) all-electron basis set using the Gaussian 09 package. The bioactivity predictions were evaluated for the synthesized compounds. The In vitro biological activities were reported for the all compounds 6(a-f). The compound 6a showed high activity of anti-TB and antioxidant activity with at MIC 1.6 μg/ml and at percentage of inhibition (72.54±0.21) at 10μg/ml respectively

Indole and its derivatives are well-known assorted motif in drug design and development. We here in reporting synthesis of new 9-chloro-1-(4-substituted phenyl)-12H-indolo[2,3-c][1,2,4]triazolo[3,4-a]isoquinolines 7 (a-h). Structures of the newly synthesized compounds were confirmed by making use of spectroscopic techniques like IR, NMR and Mass. The DFT calculations were taken for the selected molecules using CAM-B3LYP hybrid functional with a 6-31 + g(d) all-electron basis set using the Gaussian 09 package. The drug-likeness predictions were described for the synthesized derivatives. The In vitro antimicrobial and DNA cleavage activities were reported for all compounds 7 (a-h). The compounds 7a, 7b, and 7h showed excellent microbial inhibition and DNA cleavage activity as compared to standard drugs. Furthermore, the docking studies for the newly synthesized molecules were carried out by Auto dock software with two molecular targets Epidermal Growth Factor Receptor tyrosine kinase (1 M17) and C-kit Tyrosine Kinase (1 T46) exhibited better binding affinity of all synthesized compounds. In addition, the docking results were observed to be in full agreement with the in vitro DNA cleavage assay suggesting the potential of synthesized metal complexes in biological applications. Lastly, the protein stability, fluctuations of APO-Protein, and protein-ligand complexes were investigated through Molecular Dynamics (MD) simulations studies using Desmond Maestro 11.3 and potential lead molecules were identified.

During her long and productive career in Organic and Medicinal Chemistry, Professor produced many Doctoral students and published many research articles in national and international peer reviewed journals. Heterocycles are a privileged motif that appears as a momentous objective in medicinal chemistry. An important class of compounds for drug discovery and design is indole and its derivatives, which have been examined for a variety of biological activities. Therefore, it is noteworthy in the modern progress of synthetic, medicinal chemistry; the last decade has been onlooker with a multitude of reports on several indole derivatives corroborating these chemical entities to be a renowned target for the discovery of new drugs. The current study includes brief natural sources of indole, and a new range of commercially available indole-based drugs. Additionally, this review discusses the numerous facets of the structure-activity relationship study (SARs) and provides information about the varied pharmacological effects of indole derivatives. The literature data presented for the anti-pharmacological agents herein covers largely from the year 2015 to mid of 2022.

The Solvatochromic technique was used to examine the solvent effects of ethyl 5methyl-3 phenyl-1H-indole 2-carboxylate [5-MPIC]. Different solvents were used to record 5-MPIC's absorption and emission spectra at room temperature (300 K). The ground state and excited state dipole moments were estimated experimentally using Lippert's, Bakshiev's and Kawaski Chamma Viallet's equations. The HOMO-LUMO gap and MEP map were also estimated theoretically by using B3LYP/6-31+G (d, p) basis set of Gaussian 16 w program. Dipole moments of excited states reveal a clear polarity difference between the ground and excited states.

A series of octahedral Zn(II), Cu(II), Ni(II), and Co(II) complexes have been synthesized with ONO donor Schiff base ligand N'-(6-chloro-2-oxoindolin-3ylidene)nicotinohydrazide (3) derived from the reaction of 6-chloro isatin (1) and isoniazid (2). The chemical structures of the compounds were elucidated by spectral and physicochemical techniques. The spectral data reveal the octahedral geometry for all the metal (II) complexes. The compounds were screened for their antibacterial and antifungal activity; all the metal (II) complexes exhibited enhanced activity. The Cu(II) and Co(II) complexes displayed equipotent anti-TB activity when evaluated with standard Ciprofloxacin. Furthermore, the Ni(II) and Co(II) complexes showed excellent antioxidant activity compared to the standard drug. Density Functional Theory (DFT) estimations for ligand (3) at the DFT/B3LYP level via 6-31 Gþþ (d, p) replicate the structure and geometry. Finally, HOMO and LUMO analysis was used for the charge transfer interface of the structure. The Cu(II), Ni(II), and Co(II) complexes exhibited good docking properties in molecular docking studies against Cytochrome c Peroxidase (2 Â 08).

Embelin (2, 5-dihydroxy-3-undecyl-1,4-benzoquinone), a benzoquinone isolated from fruits of Embelia ribes has miscellaneous biological potentials including; anticancer, anti-inflammation, antibiotic, and antihyperglycemic activities. Also, embelin down-regulates the overexpression of inflammatory pathways like NF-kB, TACE, TNF-α, and other cytokines. Furthermore, embelin fascinated synthetic interest as a pharmacologically active compound. The present article involves the design, synthesis, DFT calculations, and molecular docking studies of embelin derivatives as cyclooxygenase inhibitors of embelin derivatives. The structure of these derivatives is confirmed by the various spectral analyses such as IR, NMR, and Mass. The DFT calculations were carried out for the molecules (1-8) using CAM-B3LYP hybrid functional with a 6-31 + g(d) all-electron basis set using the Gaussian 09 package. Second-order harmonic vibrational calculations are used to check the minimum nature of the geometry. Further, HOMO and LUMO analyses were used for the charge transfer interface between the structures. Based on our previous work and structural activity relationship study, foresaid embelin derivatives were evaluated for in vitro COX-1 and COX-2 inhibitory activity. The compounds 3, 4, 7, and 8 demonstrated excellent COX inhibitions with IC50 values of 1.65, 1.54, 1.56, and 1.23 μM compared to standard drugs Celecoxib and Ibuprofen. Finally, the molecular docking studies carried out with Covid-19 and cyclooxygenase with all the newly synthesized embelin derivatives.

The word histone modification refers to variable and heritable phenotype of histone without DNA sequence transformation (Macchia et al., 2021; Morgan & Shilatifard, 2020; Sun et al., 2021). This post-translational modification involves acetylation, methylation, phosphorylation, and ubiquitinoylation. These biochemical mechanisms require histone-modifying enzymes, histone acetyltransferases (HAT), deacetylases (HDAC), methyltransferases (HMT), demethylases (HDM), DNA methyltransferases (DNMT), and Kinases, to play a vital role in germ cell development and embryo formation (

Literature evidence that natural products are potential bioactive components for lead compounds in drug discovery. These molecules have distinctive chemical structures that play a significant role in identifying and developing drugs for different diseases as therapeutics. Further, natural products have been known for both medicinal and biological activities. One such natural product, luteolin, a wonder molecule, belongs to the class of flavonoids. A dietary flavonoid, luteolin exhibits potent anticancer, antioxidant, anti-inflammatory, and antiviral activities. This review covers comprehensive insight into the anticancer potential and structural activity relationship of luteolin and its analogs. This review also summarizes the recent reports on anticancer activities of luteolin and our earlier work on target-specific p300 inhibitory potential of luteolin and its mimics.

Quinoline heterocycles have been considered important structures due to their diverse applications in organic synthesis, coordination chemistry, as well as in the fields of drug design and development. Consequently, many researchers around the globe have focused on the production of these molecules as objective lead compounds and exploit their biological activities. Herein, the presented review provides an overview of anticancer agents and natural sources of quinolines and includes a summary of marketed drugs. Advanced synthetic analogs of quinoline derivatives and their anticancer activity have been provided. HIGHLIGHTS Quinoline natural sources for anticancer activity. Marketed drugs of quinolines Synthetic derivatives of quinolines bearing anticancer activity are revealed.

Naturally occurring bioactive molecules are known for their diverse biological applications such as antimicrobial, anticancer, anti-inflammatory, and analgesic activities. Also, some of the natural products act as medicinal drugs. Further, bioactive cell-permeable molecule embelin has been reported for its diverse biological activities such as antimalarial, anticancer, and antiinflammatory in the literature. With the continuation of our research work on biologically active molecules, based on structural activity relationship and docking studies of embelin and its derivatives, we have reported target-specific anticancer and antimalarial activities of embelin and its analogs. Also, it has been reported in many recent research articles that embelin and its derivatives are known to possess medicinal properties. This review mainly highlights recent reports on broad-spectrum biological activities of the embelin and its analogs to date.

The chemistry of nitrogen-containing heterocyclic compound pyrrole and pyrrolidine has been a versatile field of study for a long time for its diverse biological and medicinal importance. Biomolecules such as chlorophyll, hemoglobin, myoglobin, and cytochrome are naturally occurring metal complexes of pyrrole. These metal complexes play a vital role in a living system like photosynthesis, oxygen carrier, as well storage, and redox cycling reactions. Apart from this, many medicinal drugs are derived from either pyrrole, pyrrolidine, or by its fused analogs. This review mainly focuses on the therapeutic potential of pyrrole, pyrrolidine, and its fused analogs, more specifically anticancer, anti-inflammatory, antiviral, and antituberculosis. Further, this review summarizes more recent reports on the pyrrole, pyrrolidine analogs, and their biological potential.

A series of novel 5-(3,5-disubstituted-1H-indol-2-yl)-2,3-dimethyl-1-phenyl-2,6-dihydro-1H-pyrazolo[4,3-e][1,2,4]triazines (3a-l) were synthesized in single step from 3,5-disubstituted indole-2-carbohydrazide and 4-aminoantipyrine under acidic conditions with excellent yields. The various spectroscopic methods were used to prove the formation of all these products. The compounds 3a, 3b, 3e, 3f, 3i and 3j exhibited excellent antibacterial and antifungal activities with an MIC value of 3.125 µg/ml against the tested pathogens and anti-tuberculosis inhibitory potential against M. tuberculosis which is equivalent to standard drug. The antidiabetic activity of the compounds 3a and 3b showed the maximum potential as glucosidase inhibitors with IC 50 = 47.21 μg/ml and IC 50 = 48.36 μg/ml, respectively. The physicochemical characteristics like ADMET, drug-likeness and bioactivity scores for these molecules were also disclosed. To comprehend the electronic behavior of compound 3a, density functional theory estimations at the DFT/B3LYP level via 6-31G++ (d, p) have been carried out to replicate the structure and geometry. The first-order hyperpolarizability calculation was used to calculate the nonlinear visual feature of compound 3a. The charge transfer interface among the structure is elucidated by the estimated HOMO-LUMO analysis. Further, molecular docking studies were carried out for synthesized compounds with human maltase-glucoamylase (PDB: 2QMJ).

In search of biologically active compounds, we have synthesized new Copper(II), Cobalt(II), Nickel(II) and Zinc(II) metal complexes by the reaction of N'-(4-(diethylamino)-2-hydroxybenzylid-ene)-5-methyl-3phenyl-1 H-indole-2-carbohydrazide (L) with the corresponding metal salts. The synthesized metal complexes are thoroughly characterized by various spectral techniques. The spectral data reveal the octahedral geometry for Copper(II), Cobalt(II) and Nickel(II) complexes and tetrahedral geometry for Zinc(II) complex. All the compounds have been screened for their antibacterial, antifungal, anti-tuberculosis and antioxidant activity. The complexes [Cu(L)(Cl)(H 2 O) 2 ] and [Co(L)(Cl)(H 2 O) 2 ] exhibited excellent activity against bacteria E. coli and B. subtilis with MIC-12.50 μg/mL and fungi A. flavus and A. niger with MIC-12.50 μg/mL. Among the screened compounds for anti-tuberculosis activity, the complexes [Cu(L)(Cl)(H 2 O) 2 ], [Co(L)(Cl)(H 2 O) 2 ] and [Zn(L)(Cl)] was found to be the most active against M. tuberculosis with a MIC of 3.125 μg/mL. Further, the ligand (L) and its [Cu(L)Cl(H 2 O) 2 ] and [Co(L)Cl(H 2 O) 2 ] complexes have shown good scavenging activity.

Prevention, accurate diagnosis, and effective treatment of infections are the main challenges in the overall management of infectious diseases. The best example is the ongoing SARs-COV-2(COVID-19) pandemic; the entire world is extremely worried about at present. Interestingly, heterocyclic moieties provide an ideal scaffold on which suitable pharmacophores can be designed to construct novel drugs. Indoles are amongst the most essential class of heteroaromatics in medicinal chemistry, which are ubiquitous across natural sources. The aforesaid derivatives have become invaluable scaffolds because of their wide spectrum therapeutic applications. Therefore, many researchers are focused on the design and synthesis of indole and associated hybrids of biological relevance. Hence, in the present review, we concisely discuss the indole containing natural sources, marketed drugs, clinical candidates, and their biological activities like antibacterial, antifungal, anti-TB, antiviral, antimalarial, and anti-leishmanial activities. The structureactivity relationships study of indole derivatives is also presented for a better understanding of the identified structures. The literature data presented for the anti-infective agents herein covers largely for the last twelve years.

Amongst heterocyclic compounds, quinoline is an advantaged scaffold that appears as a significant assembly motif for the development of new drug entities. Quinoline and its derivatives tested with diverse biological activity constitute an important class of compounds for new drug development. Therefore, many scientific communities have developed these compounds as intent structure and evaluated their biological activities. The present, review provides brief natural sources of quinoline and including a new extent of quinoline-based marketed drugs. This review also confers information about the biological activities of quinoline derivatives such as antibacterial, antifungal, antimycobacterial, antiviral, anti-protozoal, antimalarial, anticancer, cardiovascular, CNS effects, antioxidant, anticonvulsant, analgesic, anti-inflammatory, anthelmintic and miscellaneous activities.

Indole and its derivatives occupied a unique place in the chemistry of nitrogen heterocyclic compounds, because of their varied biodynamic properties. New substituted indole Schiff bases 5-substituted-N'-[(lE)-(2-carboxo-l//quinolin-3-yI)methylene]-3-phenyl-lH-indole-2-carbohydrzide 3a-d are synthesized by condensation of 5-Substituted-3-phenyl-2-carboxahydrazide (0.01 mol) and substituted 3-formyl-2-carboxo-l//-quinolines (0.01 mol) in presence of catalytic amount of the glacial acetic acid. These Schiff bases on further reacting with acetic anhydride/ thioglycolic acid in DMF / FeCl 3-AcOH and con Sulphuric acid gives respective pyrrazole 4a-d, thioazolidine 5a-d, 1, 3, 4oxadiazole 6a-d and oxadiazino 7a-d indole derivatives. All the above synthesized compounds are conformed by spectral data and elemental analysis. The newly synthesized compounds were screened for their antimicrobial activity.