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Organic solar cells (OSCs) have grabbed the attention of researchers due to good power conversion efficiency, low cost, and ability to compensate for light deficit. The aim of the present research work is to increase the efficiency of previously synthesized reference (R) molecule 2,2′‐((2Z,2′Z)‐(((4,4′‐dimethyl‐[2,2′‐bithiazole]‐5,5′‐diyl)bis(4‐(2‐butyloctyl)thiophene‐5,2‐diyl))bis (methaneylylidene))bis(5,6‐dichloro‐3‐oxo‐2,3‐dihydro‐1H‐indene‐2,1‐diylidene))dimalononitrile by improving its photovoltaic properties via end cap engineering. Five new acceptors, namely, E1, E2, E3, E4, and E5, are used to substitute the end group of reference molecule. Several parameters have been analyzed using density functional theory including the absorption maxima, charge transfer analysis, frontier molecular orbital (FMO), open circuit voltage (Voc), density of states (DOS), photochemical characteristics, transition density matrix (TDM), and the electron‐hole reorganization energies to evaluate the efficiency of specially engineered molecules. All the engineered molecules (D1‐D5) had smaller energy gap (4.50–4.71 eV) compared with reference (4.75 eV) and absorption maxima in the range of 443.37–482.67 nm in solvent phase due to end‐cap acceptor modification. Fabricated molecules (D1‐D5) showed smaller electron reorganizational energy values (0.18–0.27 eV) and Voc ranging from 1.94 to 2.40 eV. Designed molecule D3 being an acceptor when blended with donor polymer (PTB7‐Th) portrayed highest charge transfer capability owing to its smallest energy gap (4.50 eV) among all the engineered molecules. D5 molecule exhibits higher Voc (2.40 eV), greater LHE (0.9988), and superior result of fill factor (94.15%) as compared with R, which leads to improve the efficiency of OSCs. Theoretical findings illustrated the superior behavior of all the designed molecules making them suitable aspirants to construct efficient OSC devices.

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An array of 1,3,4-oxadiazole hybrids, 7a–s, structurally intriguing cores with potential in natural product synthesis and drug discovery, have been synthesized using innovative comparable conventional and microwave-assisted protocols. The synthesis was performed by the reaction of secondary amine-based acetamides, 6a–s, as the electrophile and piperidine-based oxadiazoles as the nucleophile, 3, under the metal-free reaction conditions. High yield in minimum time with highest purity was obtained by the microwave-irradiated method instead of the conventional one. The structural elucidations were made through infrared, 1H NMR, 13C NMR, and elemental analysis studies. The whole array of synthesized compounds, 7a–s, was evaluated for their potential against α-glucosidase and butyryl cholinesterase (BChE) enzymes. Natural bond orbital and structural optimizations were made by using the B3LYP method and the basis set of 6-311++G­(d,p). Frontier molecular orbitals and molecular electrostatic potential were calculated at the same level of selected compounds as potential candidates against BChE and α-glucosidase enzymes utilizing the time-dependent density functional theory. Fifteen compounds out of 19 were observed to be active against α-glucosidase enzyme in comparison with acarbose as the reference standard and 7 against the BChE enzyme compared to eserine as the reference standard. The highest potential of compound 7j against BChE is well correlated by the higher binding interaction with target protein as −10.2, calculated by docking studies. The recruited compounds against both enzymes could be the best anti-enzymatic drugs and part of drugs discovery programs after further analysis.