S. Murugavel
YOU?
Author Swipe
View article: STRUCTURE, QUANTUM CHEMICAL, DENSITY OF STATES, AND MOLECULAR DOCKING ANALYSIS OF SOME CHOLANE DERIVATIVES
STRUCTURE, QUANTUM CHEMICAL, DENSITY OF STATES, AND MOLECULAR DOCKING ANALYSIS OF SOME CHOLANE DERIVATIVES Open
Cholane is a triterpene that exists either as a 5-α or 5-β stereoisomer. It has various functionalized analogs produced by plants and animals in the form of steroids and bile acids. The cholane derivatives have huge pharmaceutical importan…
View article: Co-CRYSTAL OF 2-AMINO-6-METHYL PYRIDINE WITH DIPHENYLACETIC ACID: SYNTHESIS, X-RAY STRUCTURE, QUANTUM CHEMICAL CALCULATION, HIRSHFELD SURFACE ANALYSIS AND ANTIBACTERIAL ACTIVITY
Co-CRYSTAL OF 2-AMINO-6-METHYL PYRIDINE WITH DIPHENYLACETIC ACID: SYNTHESIS, X-RAY STRUCTURE, QUANTUM CHEMICAL CALCULATION, HIRSHFELD SURFACE ANALYSIS AND ANTIBACTERIAL ACTIVITY Open
A new co-crystal of 2-amino-6-methyl pyridine with diphenylacetic acid has been synthesized and characterized using various spectroanalytic techniques. The co-crystal structure features a bifurcated N–H∙∙∙O intermolecular hydrogen bond. Th…
View article: CCDC 1539748: Experimental Crystal Structure Determination
CCDC 1539748: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2208826: Experimental Crystal Structure Determination
CCDC 2208826: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Synthesis, crystal structure, DFT/HF, Hirshfeld surface, and molecular docking analysis of 4-(tert-butyl)-4-nitro-1,1-biphenyl
Synthesis, crystal structure, DFT/HF, Hirshfeld surface, and molecular docking analysis of 4-(tert-butyl)-4-nitro-1,1-biphenyl Open
4-(tert-Butyl)-4-nitro-1,1-biphenyl has been synthesized, and its structure has been characterized by using some spectroscopic and single-crystal X-ray diffraction techniques. It crystallizes in a monoclinic crystal system with space group…
View article: Crystallographic, Quantum Chemical and Molecular Docking Analysis of a Benzoic Acid Derivative
Crystallographic, Quantum Chemical and Molecular Docking Analysis of a Benzoic Acid Derivative Open
The compound 2-(3-phenyl)-5-((m-toluloxy) methyl)-4H-1,2,4-triazole-4-yl) benzoic acid (PTMTBA) has been characterized using various analytical techniques such as NMR, FT-IR, and single crystal X-ray diffraction. The molecular structure re…
View article: Experimental and Theoretical Characterization of the Crystal Structure of 4,4-dimethoxy-1,1-biphenyl (4-DMB)
Experimental and Theoretical Characterization of the Crystal Structure of 4,4-dimethoxy-1,1-biphenyl (4-DMB) Open
4,4-dimethoxy-1,1-biphenyl has been synthesized and its chemical structure has been characterized by various spectroscopic techniques like FT-IR, 1H & 13C NMR, and SC-XRD methods. The structure reveals the existence of two C-H⋯π and a weak…
View article: Structure, Quantum Chemical and In Silico Molecular Docking Analysis of some Di-Ortho-Substituted Halogenated Biphenyls
Structure, Quantum Chemical and In Silico Molecular Docking Analysis of some Di-Ortho-Substituted Halogenated Biphenyls Open
The structures of three di-ortho-substituted halogenated biphenyls have been revisited for their optimized geometry and other quantum chemical investigations. The X-ray data, in conjunction with quantum chemical investigations, reveals som…
View article: Synthesis, X-ray crystal structure, DFT, Hirshfeld surfaces, energy frameworks, and molecular docking analysis of a bicyclic ortho-aminocarbonitrile derivative
Synthesis, X-ray crystal structure, DFT, Hirshfeld surfaces, energy frameworks, and molecular docking analysis of a bicyclic ortho-aminocarbonitrile derivative Open
2-Amino-4-(2, 5-dimethoxyphenyl)-4a,5,6,7-tetrahydronaphthalene-1,3,3(4H)-tricarbonitrile has been synthesized and characterized by conventional spectroscopic techniques (FT-IR and 1H NMR) and the three-dimensional structure elucidated by …
View article: Synthesis, crystal structure elucidation, <scp>DFT</scp> analysis, drug‐likeness and <scp>ADMET</scp> evaluation and molecular docking studies of triazole derivatives: Binary inhibition of spike protein and <scp>ACE2</scp> receptor protein of <scp>COVID</scp>‐19
Synthesis, crystal structure elucidation, <span>DFT</span> analysis, drug‐likeness and <span>ADMET</span> evaluation and molecular docking studies of triazole derivatives: Binary inhibition of spike protein and <span>ACE2</span> receptor protein of <span>COVID</span>‐19 Open
The recent incidence of terrible acute respiratory syndrome coronavirus 2 (SARS CoV‐2) has presently experienced some noteworthy mutations since its discovery in 2019 in Wuhan, China. The present research work focuses on the synthesis of t…
View article: Optimized Structure, in Silico interaction and Molecular Docking Analysis of Two Benzimidazole-2-Thione Derivatives
Optimized Structure, in Silico interaction and Molecular Docking Analysis of Two Benzimidazole-2-Thione Derivatives Open
The nitrogen containing heterocyclic compounds play a very important role in defining their biological and pharmacological properties. Two such important compounds having known crystal structure, viz. 5-Methoxy-1H-benzo[d]imidazole-2(3H)-t…
View article: CCDC 1575353: Experimental Crystal Structure Determination
CCDC 1575353: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1899128: Experimental Crystal Structure Determination
CCDC 1899128: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1899127: Experimental Crystal Structure Determination
CCDC 1899127: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Rapid crystallization strategy for manganese (II) - L - Tartrate
Rapid crystallization strategy for manganese (II) - L - Tartrate Open
Aconcise andrapid strategy to crystallize the manganese tartrate is presented. A reactive crystallization strategy used for successful crystallization of manganese (II)-L-tartrate in which the reaction between aqueous solutions of manganes…
View article: CCDC 1539107: Experimental Crystal Structure Determination
CCDC 1539107: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1479683: Experimental Crystal Structure Determination
CCDC 1479683: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1484506: Experimental Crystal Structure Determination
CCDC 1484506: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1838931: Experimental Crystal Structure Determination
CCDC 1838931: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1559106: Experimental Crystal Structure Determination
CCDC 1559106: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1470624: Experimental Crystal Structure Determination
CCDC 1470624: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1831334: Experimental Crystal Structure Determination
CCDC 1831334: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Synthesis, X-Ray Structure and Molecular Docking Analysis of Two Novel 1,2,4,5-Tetrasubstituted Imidazole Derivatives
Synthesis, X-Ray Structure and Molecular Docking Analysis of Two Novel 1,2,4,5-Tetrasubstituted Imidazole Derivatives Open
Imidazole derivatives I [1-(3,5-Difluoro-4-methylphenyl)-2-(4-fluorophenyl)-4,5-diphenyl-1H-imidazole and II 2-(4-fluorophenyl)-4,5-diphenyl-1-(4-trifluoro)-phenyl-1H-imidazole] have been synthesized by using multicomponent reaction(MCR). …
View article: CCDC 928281: Experimental Crystal Structure Determination
CCDC 928281: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1470622: Experimental Crystal Structure Determination
CCDC 1470622: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Identification of second arginine‐glycine‐aspartic acid motif of ovine vitronectin as the complement C9 binding site and its implication in bacterial infection
Identification of second arginine‐glycine‐aspartic acid motif of ovine vitronectin as the complement C9 binding site and its implication in bacterial infection Open
Vitronectin (Vn), a multifunctional protein of blood and extracellular matrix, interacts with complement C9. This interaction may modulate innate immunity. Details of Vn–C9 interactions are limited. Vn–C9 interactions were assessed by empl…
View article: CCDC 1534467: Experimental Crystal Structure Determination
CCDC 1534467: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …