NOPR Collection:http://nopr.niscpr.res.in/handle/123456789/627842026-10-09T21:54:39Z2026-10-09T21:54:39ZDe-Novo drug design of novel 1,2,3–triazole-naphthamide as an inhibitor of SARS-Cov-2 main protease: Synthesis, bioinformatics and biophysical studiesMisra, SouravPaul, SandipPakrashy, SouravGhosh, SayanNaskar, SusmitaMaurya, Pawan KumarSardar, Pinki SahaVenkateswarlu, KattaBose, AdityAnjoy, Majhihttp://nopr.niscpr.res.in/handle/123456789/627962023-10-19T05:31:11Z2023-10-01T00:00:00ZTitle: De-Novo drug design of novel 1,2,3–triazole-naphthamide as an inhibitor of SARS-Cov-2 main protease: Synthesis, bioinformatics and biophysical studies
Authors: Misra, Sourav; Paul, Sandip; Pakrashy, Sourav; Ghosh, Sayan; Naskar, Susmita; Maurya, Pawan Kumar; Sardar, Pinki Saha; Venkateswarlu, Katta; Bose, Adity; Anjoy, Majhi
Abstract: A novel 1,2,3-triazole-napthamide molecule (SSAM-1) is designed as per De-Novo drug design method and synthesized by using copper-catalyzed alkyne-azide cycloaddition reaction. The interaction studies of SSAM-1 with bovine serum albumin (BSA), human serum albumin (HSA) and bromelain (BMLN) are investigated by steady state fluorescence spectroscopic studies. The experimental results for these interaction studies are validated by molecular docking method. The theoretical prediction of ADMET properties of SSAM-1 are also performed using computational methods. All these studies indicate significant and spontaneous binding of SSAM-1 with serum albumins and BMLN at pH 7 under varying temperature conditions (288K, 298K, 308K). In all the three cases the interaction of the molecule with the proteins and enzymes led to quenching of the fluorescence emission (mainly via static quenching mechanism) of tryptophan (Trp) residue present in the proteins and in the enzyme. The complexation with SSAM-1 changes the microenvironment of the Trp residue(s) of BSA, HSA and BMLN. Strong binding affinity between proteins and SSAM-1 is indicated by the binding constant values, which is in 103-105 orders. Hydrophobic forces are acting as the major interacting forces for SSAM-1-HSA interaction while H-bonding and van der Waals forces are acting as the primary interacting forces for SSAM-1 interacting with BSA and BMLN. ADMET prediction reveals the drug-able nature of SSAM-1 which is justified due to its ability to bind with the serum albumins. In addition binding study of SSAM-1 with BMLN indicates its possibility of oral administration. Conducting such binding studies of the newly synthesized triazole with biomolecules, an effort is made to assess the contribution of a novel compound to the development of medicines for the drug design process at a very early stage of the research.
Page(s): 1001-10112023-10-01T00:00:00Z3D-QSAR, molecular docking and ADME studies on indole analogues reveal antidepressant activity through monoamine oxidase-A inhibitionKumari, AlkaKaur, HarnoorRana, PriyankaKaur, TanzeerArora, PoonamDhingra, Neelimahttp://nopr.niscpr.res.in/handle/123456789/627952023-10-19T05:26:55Z2023-10-01T00:00:00ZTitle: 3D-QSAR, molecular docking and ADME studies on indole analogues reveal antidepressant activity through monoamine oxidase-A inhibition
Authors: Kumari, Alka; Kaur, Harnoor; Rana, Priyanka; Kaur, Tanzeer; Arora, Poonam; Dhingra, Neelima
Abstract: Monoamine oxidase (MAO) enzymes over see the concentration of neurotransmitters and intracellular amines in the brain and peripheral tissues by catalysing their oxidative deamination and represents a crucial target in drug designing for the management of neurological and psychiatric disorders. Present study is an effort to present an economical fast high throughput screening easy method to identify indole analogues as potent MAO inhibitors, using different computational techniques. CoMSIA field-based 3D-QSAR models have been developed by applying the partial least squares regression algorithm that exhibit satisfactory predictive and descriptive capability with statistical parameters R² (0.9557) and Q² (0.8529). Generated model (s) helped in explaining the key descriptors firmly related with MAO inhibitory activity and are used to generate library of 1853 indole derivatives. Library is evaluated and has resulted in the identification of 30 indole derivatives with high docking scores (−9.978 to −7.136) in comparison to the antidepressant standard drug Isocarboxazid (−7.125). Further, these compounds have been scrutinized through drug-likeliness profiles and Desmond's molecular dynamics simulations studies for 100 ns. Further in vitro and in vivo studies on these molecules might provide us with new drug candidate for the treatment of depression with high therapeutic index.
Page(s): 1012-10292023-10-01T00:00:00ZComputational spectroscopic investigation of the effect of nitrosyl bonding type on molecular properties in iron tetracarbonyl nitrosyl complexÖztarakçı, ÖzgeKarakaş, Duranhttp://nopr.niscpr.res.in/handle/123456789/627942023-10-19T05:23:54Z2023-10-01T00:00:00ZTitle: Computational spectroscopic investigation of the effect of nitrosyl bonding type on molecular properties in iron tetracarbonyl nitrosyl complex
Authors: Öztarakçı, Özge; Karakaş, Duran
Abstract: eq-[Fe(CO)4(NO)]+ (C2v), ax-[Fe(CO)4(NO)]+ (C3v),eq-[Fe(CO)4(NO)]– (Cs) and ax-[Fe(CO)4(NO)]– (Cs) complex ionshave been designed for iron tetracarbonyl nitrosyl. Experimental C–O stretching frequencies of the complex with C2v symmetry have been used to determine the optimal computation level. The optimal level for the complexes has been determined as BVP86/LANL2DZ/6-31G(d). Optimized structures of complex ions with C2v, C3v and Cs point groups have been found at the optimal computational level in the gas phase. During the optimization process, it is seen that the eq-[Fe(CO)4(NO)]– complex with Cs symmetry is transformed into the ax-[Fe(CO)4(NO)]– complex with the Cs symmetry.From the bond angles, IR spectra and 13C NMR spectra, it is predicted that the iron atom in each of the complexes is a triangular bipyramidal ligand field. From the C-O stretching frequencies in the carbonyl stretching region and the Fe-C bond force constants, it has been estimated that complex with C2v point group can be used as CO-releasing material (CORM). Optical conductivity (E), hardness (), Mulliken electronegativity () and electrophilicity index () values of the complexes have been calculated from the highest occupied molecular orbital energy (EHOMO) and lowest energy unoccupied molecular orbital energy (ELUMO) values. The calculated values show that the optical conductivity, softness, nucleophilicity index and basicity strength of the complex with Cs point group are higher than those of the other complexes.
Page(s): 1030-10392023-10-01T00:00:00ZTheoretical investigation of BODIPY based compounds as photosensitizers in photodynamic therapyKamel, ButhainaBachir, WesamEl-Daher, Moustafa Sayemhttp://nopr.niscpr.res.in/handle/123456789/627932023-10-19T05:20:49Z2023-10-01T00:00:00ZTitle: Theoretical investigation of BODIPY based compounds as photosensitizers in photodynamic therapy
Authors: Kamel, Buthaina; Bachir, Wesam; El-Daher, Moustafa Sayem
Abstract: In this work we carried out theoretical evaluation of the potential use of BODIPY and related compounds as photosensitizer in photodynamic therapy (PDT). Five compounds bearing the chromophore of 4,4-difluoro-4-bora-3a,4a-diazas- indacene (BODIPY) with substituent elements from the fourth column in the periodic table (Si-Ge-Sn-Pb) have been investigated. In the present study the density functional theory and its time dependent extension TD-DFT have been used to calculate the energy of ground, singlet-triplet excited states and energy for E s1 , E T2 o S o S The electronic absorption spectra, transition dipole moments (TDM) for spin-allowed S0→Sn and other properties have been calculated. The results of this work show that among the studied compounds, PM-Sn is potentially the best option for photosensitizer in PDT.
Page(s): 1040-10462023-10-01T00:00:00Z