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We herein report the synthesis, spectral analysis, DFT calculations, in vitro and in silico biological activities of novel N'-((2-thioxo-1,2-dihydroquinolin-3 yl)methylene)isonicotinohydr-azide with its Cu(II), Co(II), Ni(II), and Zn(II) complexes have been successfully prepared. The ligand and the complexes were characterized by analytical, FT-IR, 1H NMR, mass, UV–visible spectroscopy, molar conductivity, and magnetic susceptibility measurements. Density Functional Theory (DFT) estimations for the ligand at the DFT/B3LYP level via 6-31 G++ (d, p) replicate the structure and geometry. Furthermore, molecular docking and ADME calculations were also performed to correlate and interpret the experimental results. The antimicrobial activity study illustrated enhancement in the activity of the free ligand upon complex formation, and the Cu(II) complex (MIC 25 µg mL−1) may be considered a promising antibacterial agent, and Ni(II) and Zn(II) complexes (MIC 25 µg mL−1) as promising antifungal agent. Also, synthesized Ni(II) and Zn(II) metal complexes (MIC 3.125 µg mL−1) showed promising anti-TB activity against Mycobacterium tuberculosis. In the antioxidant activity, the Cu(II) complex showed excellent activity as compared to standard drugs and in silico docking studies were carried out against Cytochrome c Peroxidase (PDB ID: 2X08). [ABSTRACT FROM AUTHOR]

A series of novel 2‐(chloromethyl)‐5‐(3, 5‐disubstituted‐1H‐indol‐2‐yl)‐1,3,4‐oxadiazole (3 a–h) derivatives have been synthesized as potential COX inhibitors, anti‐TB, and anti‐oxidant activities. The structures were confirmed by IR, NMR (1H and 13C) mass spectral techniques. The physicochemical properties, ADME, and drug‐likeness profile for the synthesized compounds were evaluated by SwissADME. Based on our interest in indole chemistry and SAR study, foresaid indole compounds were examined for in vitro COX inhibitory activity, anti‐TB, and antioxidant activities. The physicochemical and ADME studies were disclosed for newly synthesized compounds. The compounds 3 a,3 b and 3 c recognized outstanding COX‐II inhibitions with IC50 values of 0.28, 0.24, and 0.45 μM compared to standard drugs. The compounds 3 a,and3 b showed outstanding anti‐TB activity with MIC value 0.78 μg/mL. The compounds 3 a,3 b, and 3 c attested outstanding antioxidant activity at 10 μg/ml with a rate of inhibition of 66.52 %, 68.25 %, and 65.95 % respectively. Finally, the molecular docking studies carried out with cyclooxygenase‐2 (PDB ID: 6COX), M. tuberculosis enoyl reductase (INHA) complexed with 1‐cyclohexyl‐N‐(3,5‐dichlorophenyl)‐5‐oxopyrrolidine‐3‐carboxamide (PDB ID: 4TZK), and cytochrome c peroxidase (PDB ID: 2X08), for all the newly synthesized derivatives. Finally, selected compounds were taken for their molecular dynamic studies. [ABSTRACT FROM AUTHOR]

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-3-ylidene)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 G++ (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 × 08). [ABSTRACT FROM AUTHOR]

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. [ABSTRACT FROM AUTHOR]

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 anti-inflammatory 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. [ABSTRACT FROM AUTHOR]